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

C27H18ClFN2OS — CID 58872145

IUPACN-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C27H18ClFN2OS/c28-21-10-4-1-7-18(21)16-30-27(32)17-13-14-25-23(15-17)31-26(19-8-2-5-11-22(19)29)20-9-3-6-12-24(20)33-25/h1-15H,16H2,(H,30,32)
InChIKeyCJPMRBBVNUWXQQ-UHFFFAOYSA-N
MW472.97 g/mol
LogP7.04
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872145) has the molecular formula C27H18ClFN2OS and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872145
Molecular FormulaC27H18ClFN2OS
Molecular Weight472.97 g/mol
Exact Mass472.08
IUPAC NameN-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C27H18ClFN2OS/c28-21-10-4-1-7-18(21)16-30-27(32)17-13-14-25-23(15-17)31-26(19-8-2-5-11-22(19)29)20-9-3-6-12-24(20)33-25/h1-15H,16H2,(H,30,32)
InChIKeyCJPMRBBVNUWXQQ-UHFFFAOYSA-N
XLogP7.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872215
N-[(2-chlorophenyl)methyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434774
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
6-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]-N-[(2-chlorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143446448
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817410
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872135
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
6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872322
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872145) is N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CJPMRBBVNUWXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2OS/c28-21-10-4-1-7-18(21)16-30-27(32)17-13-14-25-23(15-17)31-26(19-8-2-5-11-22(19)29)20-9-3-6-12-24(20)33-25/h1-15H,16H2,(H,30,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 472.97 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).