6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H28N2OS — CID 15990313

IUPAC6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C24H28N2OS/c1-4-20-19-13-16(3)7-11-22(19)28-23-12-8-17(14-21(23)26-20)24(27)25-18-9-5-15(2)6-10-18/h7-8,11-15,18H,4-6,9-10H2,1-3H3,(H,25,27)
InChIKeyMMFWLCVYYBHPNI-UHFFFAOYSA-N
MW392.57 g/mol
LogP6.30
Rot. Bonds3

About 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990313) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990313
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C24H28N2OS/c1-4-20-19-13-16(3)7-11-22(19)28-23-12-8-17(14-21(23)26-20)24(27)25-18-9-5-15(2)6-10-18/h7-8,11-15,18H,4-6,9-10H2,1-3H3,(H,25,27)
InChIKeyMMFWLCVYYBHPNI-UHFFFAOYSA-N
XLogP6.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990313) is 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MMFWLCVYYBHPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-4-20-19-13-16(3)7-11-22(19)28-23-12-8-17(14-21(23)26-20)24(27)25-18-9-5-15(2)6-10-18/h7-8,11-15,18H,4-6,9-10H2,1-3H3,(H,25,27).
What are the key properties of 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 392.57 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-methyl-N-(4-methylcyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).