CAS 111974-74-4|CAS 5747-48-8|11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine|10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene|10-(piperazin-1-yl)-2-thia-...

General Information

Structure

Molecular Formula

C₁₇H₁₇N₃S

Molecular Mass

295.40198

Exact Mass

295.11431856

Charge

InChI

InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

InChIKey

JLOAJISUHPIQOX-UHFFFAOYSA-N

Canonic Smiles

N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)N=C(c1c(S2)cccc1)N1CCNCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.18002224

LogD (pH = 7.4)

1.7266085

Log P

3.161972

Molar Refractivity

91.4549

Polarizability

34.093166

Polar Surface Area

27.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepineN-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine, Dihydrochloride, DBTP,

IUPAC Traditional name

10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

IUPAC name

10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Product Information

95%

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Physical Property

Methanol

DMSO

287-292°C

Off-White to Pale-Yellow Solid

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

TRC

D288740

A metabolite of Quetiapine, a Benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties used as an antipsychotic.

Molecule Details

References

PubChem Literature

From Data Sources

• DeVane, C., et al.: Clin. Pharmacokinet., 40, 509 (2001)

• Lin, S., et al.: J. Anal. Toxicol., 28, 443 (2001)

• Zhou, S., et al.: Curr. Drug Metab., 5, 415 (2001)

• Grimm, S., et al.: Br. J. Clin. Pharmacol., 61, 58 (2001)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepineN-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine, Dihydrochloride, DBTP,

IUPAC Traditional name

10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

IUPAC name

10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Molecule Details

D288740