6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C25H22Cl2N2OS — CID 58871975

IUPAC6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2
InChIInChI=1S/C25H22Cl2N2OS/c1-15(2)11-12-28-25(30)17-8-10-23-21(14-17)29-24(16-7-9-19(26)20(27)13-16)18-5-3-4-6-22(18)31-23/h3-10,13-15H,11-12H2,1-2H3,(H,28,30)
InChIKeyZSUQKXHFQHSEKT-UHFFFAOYSA-N
MW469.44 g/mol
LogP7.40
Rot. Bonds5

About 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871975) has the molecular formula C25H22Cl2N2OS and a molecular weight of 469.44 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871975
Molecular FormulaC25H22Cl2N2OS
Molecular Weight469.44 g/mol
Exact Mass468.08
IUPAC Name6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2
InChIInChI=1S/C25H22Cl2N2OS/c1-15(2)11-12-28-25(30)17-8-10-23-21(14-17)29-24(16-7-9-19(26)20(27)13-16)18-5-3-4-6-22(18)31-23/h3-10,13-15H,11-12H2,1-2H3,(H,28,30)
InChIKeyZSUQKXHFQHSEKT-UHFFFAOYSA-N
XLogP7.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)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

6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642265
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871975) is 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2.
What is the InChIKey of 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZSUQKXHFQHSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2OS/c1-15(2)11-12-28-25(30)17-8-10-23-21(14-17)29-24(16-7-9-19(26)20(27)13-16)18-5-3-4-6-22(18)31-23/h3-10,13-15H,11-12H2,1-2H3,(H,28,30).
What are the key properties of 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).