6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H22N2O2S — CID 58872124

IUPAC6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1OC)c1ccccc1S2
InChIInChI=1S/C24H22N2O2S/c1-3-14-25-24(27)16-12-13-22-19(15-16)26-23(17-8-4-6-10-20(17)28-2)18-9-5-7-11-21(18)29-22/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyLSLSSROTTMUZQR-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.47
Rot. Bonds5

About 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872124) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872124
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1OC)c1ccccc1S2
InChIInChI=1S/C24H22N2O2S/c1-3-14-25-24(27)16-12-13-22-19(15-16)26-23(17-8-4-6-10-20(17)28-2)18-9-5-7-11-21(18)29-22/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyLSLSSROTTMUZQR-UHFFFAOYSA-N
XLogP5.47
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(2-methoxyphenyl)-N-propylbenzo[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

N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 58872164
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872283
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159693766

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872124) is 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1OC)c1ccccc1S2.
What is the InChIKey of 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LSLSSROTTMUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-3-14-25-24(27)16-12-13-22-19(15-16)26-23(17-8-4-6-10-20(17)28-2)18-9-5-7-11-21(18)29-22/h4-13,15H,3,14H2,1-2H3,(H,25,27).
What are the key properties of 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).