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

C28H28N2O2S — CID 4289712

IUPACN-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)c1
InChIInChI=1S/C28H28N2O2S/c1-19-8-7-9-20(16-19)18-30-24-17-21(27(31)29-22-10-3-2-4-11-22)14-15-26(24)33-25-13-6-5-12-23(25)28(30)32/h5-9,12-17,22H,2-4,10-11,18H2,1H3,(H,29,31)
InChIKeyWDNGUEQQIDWYSL-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.37
Rot. Bonds4

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

N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4289712) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4289712
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC NameN-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)c1
InChIInChI=1S/C28H28N2O2S/c1-19-8-7-9-20(16-19)18-30-24-17-21(27(31)29-22-10-3-2-4-11-22)14-15-26(24)33-25-13-6-5-12-23(25)28(30)32/h5-9,12-17,22H,2-4,10-11,18H2,1H3,(H,29,31)
InChIKeyWDNGUEQQIDWYSL-UHFFFAOYSA-N
XLogP6.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4289712) is N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)c1.
What is the InChIKey of N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WDNGUEQQIDWYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-19-8-7-9-20(16-19)18-30-24-17-21(27(31)29-22-10-3-2-4-11-22)14-15-26(24)33-25-13-6-5-12-23(25)28(30)32/h5-9,12-17,22H,2-4,10-11,18H2,1H3,(H,29,31).
What are the key properties of N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4289712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).