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

C27H25ClN2OS — CID 58872215

IUPACN-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C27H25ClN2OS/c28-22-12-6-4-10-20(22)17-29-27(31)19-14-15-25-23(16-19)30-26(18-8-2-1-3-9-18)21-11-5-7-13-24(21)32-25/h4-7,10-16,18H,1-3,8-9,17H2,(H,29,31)
InChIKeyGPGNOHOKCCWIRN-UHFFFAOYSA-N
MW461.03 g/mol
LogP7.44
Rot. Bonds4

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

N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872215) has the molecular formula C27H25ClN2OS and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872215
Molecular FormulaC27H25ClN2OS
Molecular Weight461.03 g/mol
Exact Mass460.14
IUPAC NameN-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C27H25ClN2OS/c28-22-12-6-4-10-20(22)17-29-27(31)19-14-15-25-23(16-19)30-26(18-8-2-1-3-9-18)21-11-5-7-13-24(21)32-25/h4-7,10-16,18H,1-3,8-9,17H2,(H,29,31)
InChIKeyGPGNOHOKCCWIRN-UHFFFAOYSA-N
XLogP7.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872215) is N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GPGNOHOKCCWIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2OS/c28-22-12-6-4-10-20(22)17-29-27(31)19-14-15-25-23(16-19)30-26(18-8-2-1-3-9-18)21-11-5-7-13-24(21)32-25/h4-7,10-16,18H,1-3,8-9,17H2,(H,29,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-6-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 7.44, 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-cyclohexylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).