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

C24H20ClFN2OS — CID 42640906

IUPAC6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(F)c1)c1ccccc1S2
InChIInChI=1S/C24H20ClFN2OS/c1-14(2)13-27-24(29)16-8-10-22-20(12-16)28-23(15-7-9-18(25)19(26)11-15)17-5-3-4-6-21(17)30-22/h3-12,14H,13H2,1-2H3,(H,27,29)
InChIKeyXWPSQAPWTFVVOC-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.50
Rot. Bonds4

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

6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42640906) has the molecular formula C24H20ClFN2OS and a molecular weight of 438.96 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42640906
Molecular FormulaC24H20ClFN2OS
Molecular Weight438.96 g/mol
Exact Mass438.10
IUPAC Name6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(F)c1)c1ccccc1S2
InChIInChI=1S/C24H20ClFN2OS/c1-14(2)13-27-24(29)16-8-10-22-20(12-16)28-23(15-7-9-18(25)19(26)11-15)17-5-3-4-6-21(17)30-22/h3-12,14H,13H2,1-2H3,(H,27,29)
InChIKeyXWPSQAPWTFVVOC-UHFFFAOYSA-N
XLogP6.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 162161288
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
N-(2-aminopropyl)-6-(5-hydroxythiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482659
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42640906) is 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)c(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XWPSQAPWTFVVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2OS/c1-14(2)13-27-24(29)16-8-10-22-20(12-16)28-23(15-7-9-18(25)19(26)11-15)17-5-3-4-6-21(17)30-22/h3-12,14H,13H2,1-2H3,(H,27,29).
What are the key properties of 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42640906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).