8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H21ClN2OS — CID 15990554

IUPAC8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H21ClN2OS/c1-2-20-19-15-18(25)9-11-22(19)29-23-10-8-17(14-21(23)27-20)24(28)26-13-12-16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H,26,28)
InChIKeyRTRGKBASNZKOJI-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.31
Rot. Bonds5

About 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990554) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990554
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H21ClN2OS/c1-2-20-19-15-18(25)9-11-22(19)29-23-10-8-17(14-21(23)27-20)24(28)26-13-12-16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H,26,28)
InChIKeyRTRGKBASNZKOJI-UHFFFAOYSA-N
XLogP6.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12b
CID 42617994
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990554) is 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RTRGKBASNZKOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-2-20-19-15-18(25)9-11-22(19)29-23-10-8-17(14-21(23)27-20)24(28)26-13-12-16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H,26,28).
What are the key properties of 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethyl-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).