8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

C18H18ClN3S — CID 16351

💊View drug profile → clotiapine
IUPAC8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyKAAZGXDPUNNEFN-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.13
Rot. Bonds

About 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 16351) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID16351
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyKAAZGXDPUNNEFN-UHFFFAOYSA-N
XLogP4.13
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Norquetiapine
CID 11369918
Metiapine
CID 22047
4-(2-Chlorodibenzo(bf)(1,4)thiazepin-11-yl)piperazine
CID 6453497
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
CID 16105
Isoclothiapine
CID 9928073
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
US8653257, 2-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 58015268
7-Chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzothiazepine
CID 12703439
DES(2-hydroxyethoxy)quetiapine
CID 24740450
Dibenzo(b,f)(1,4)thiazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-, hydrochloride
CID 21069
Dibenzo(b,f)(1,4)thiazepine, 2-chloro-11-((2-dimethylaminoethyl)methylamino)-
CID 23045
Norquetiapine dihydrochloride
CID 19842188

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 16351) is 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is KAAZGXDPUNNEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 343.88 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 16351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).