6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H21ClN2OS — CID 44591626

IUPAC6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2
InChIInChI=1S/C24H21ClN2OS/c1-15(2)14-26-24(28)17-10-11-22-20(13-17)27-23(16-6-5-7-18(25)12-16)19-8-3-4-9-21(19)29-22/h3-13,15H,14H2,1-2H3,(H,26,28)
InChIKeyVDDZJOLHLRDEQW-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.36
Rot. Bonds4

About 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 44591626) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID44591626
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2
InChIInChI=1S/C24H21ClN2OS/c1-15(2)14-26-24(28)17-10-11-22-20(13-17)27-23(16-6-5-7-18(25)12-16)19-8-3-4-9-21(19)29-22/h3-13,15H,14H2,1-2H3,(H,26,28)
InChIKeyVDDZJOLHLRDEQW-UHFFFAOYSA-N
XLogP6.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 44591626) is 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VDDZJOLHLRDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-15(2)14-26-24(28)17-10-11-22-20(13-17)27-23(16-6-5-7-18(25)12-16)19-8-3-4-9-21(19)29-22/h3-13,15H,14H2,1-2H3,(H,26,28).
What are the key properties of 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 44591626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).