1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine

C24H21ClN2S2 — CID 143817496

IUPAC1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine
SMILESCc1csc(CNC(=C2CCC2)c2ccc3c(c2)N=C(Cl)c2ccccc2S3)c1
InChIInChI=1S/C24H21ClN2S2/c1-15-11-18(28-14-15)13-26-23(16-5-4-6-16)17-9-10-22-20(12-17)27-24(25)19-7-2-3-8-21(19)29-22/h2-3,7-12,14,26H,4-6,13H2,1H3
InChIKeyMDCZVVNQEPQPBQ-UHFFFAOYSA-N
MW437.03 g/mol
LogP7.52
Rot. Bonds4

About 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine

1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine (PubChem CID 143817496) has the molecular formula C24H21ClN2S2 and a molecular weight of 437.03 g/mol. Its IUPAC name is 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine
PubChem CID143817496
Molecular FormulaC24H21ClN2S2
Molecular Weight437.03 g/mol
Exact Mass436.08
IUPAC Name1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine
SMILESCc1csc(CNC(=C2CCC2)c2ccc3c(c2)N=C(Cl)c2ccccc2S3)c1
InChIInChI=1S/C24H21ClN2S2/c1-15-11-18(28-14-15)13-26-23(16-5-4-6-16)17-9-10-22-20(12-17)27-24(25)19-7-2-3-8-21(19)29-22/h2-3,7-12,14,26H,4-6,13H2,1H3
InChIKeyMDCZVVNQEPQPBQ-UHFFFAOYSA-N
XLogP7.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine 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

6-chloro-3-methylbenzo[b][1,4]benzothiazepine
CID 70320004
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
3-bromo-6-chlorobenzo[b][1,4]benzothiazepine
CID 58872033
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774
N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872215
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 87771231
N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434655
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78892389

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine (CID 143817496) is 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine is Cc1csc(CNC(=C2CCC2)c2ccc3c(c2)N=C(Cl)c2ccccc2S3)c1.
What is the InChIKey of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is MDCZVVNQEPQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2S2/c1-15-11-18(28-14-15)13-26-23(16-5-4-6-16)17-9-10-22-20(12-17)27-24(25)19-7-2-3-8-21(19)29-22/h2-3,7-12,14,26H,4-6,13H2,1H3.
What are the key properties of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine?
1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 437.03 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 143817496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).