5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H25ClN2O2S — CID 5204554

IUPAC5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C27H25ClN2O2S/c28-22-12-6-4-8-19(22)17-30-23-16-18(26(31)29-20-9-2-1-3-10-20)14-15-25(23)33-24-13-7-5-11-21(24)27(30)32/h4-8,11-16,20H,1-3,9-10,17H2,(H,29,31)
InChIKeyPSZUBWNPWUWIQF-UHFFFAOYSA-N
MW477.03 g/mol
LogP6.71
Rot. Bonds4

About 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5204554) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5204554
Molecular FormulaC27H25ClN2O2S
Molecular Weight477.03 g/mol
Exact Mass476.13
IUPAC Name5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C27H25ClN2O2S/c28-22-12-6-4-8-19(22)17-30-23-16-18(26(31)29-20-9-2-1-3-10-20)14-15-25(23)33-24-13-7-5-11-21(24)27(30)32/h4-8,11-16,20H,1-3,9-10,17H2,(H,29,31)
InChIKeyPSZUBWNPWUWIQF-UHFFFAOYSA-N
XLogP6.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5204554) is 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PSZUBWNPWUWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c28-22-12-6-4-8-19(22)17-30-23-16-18(26(31)29-20-9-2-1-3-10-20)14-15-25(23)33-24-13-7-5-11-21(24)27(30)32/h4-8,11-16,20H,1-3,9-10,17H2,(H,29,31).
What are the key properties of 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 477.03 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-N-cyclohexyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5204554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).