N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C25H30N2O2S — CID 146579257

About N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 146579257) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 146579257
• Molecular Formula: C25H30N2O2S
• Molecular Weight: 422.59 g/mol
• Exact Mass: 422.20
• IUPAC Name: N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NCC4CCCCC4)cc32)c1C
• InChI: InChI=1S/C25H30N2O2S/c1-17-7-6-10-21(18(17)2)15-27-22-13-20(11-12-23(22)30-16-24(27)28)25(29)26-14-19-8-4-3-5-9-19/h6-7,10-13,19H,3-5,8-9,14-16H2,1-2H3,(H,26,29)
• InChIKey: OJEHJVAPHQBRPG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 146579257) is N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)CSc3ccc(C(=O)NCC4CCCCC4)cc32)c1C.

What is the InChIKey of N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is OJEHJVAPHQBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-17-7-6-10-21(18(17)2)15-27-22-13-20(11-12-23(22)30-16-24(27)28)25(29)26-14-19-8-4-3-5-9-19/h6-7,10-13,19H,3-5,8-9,14-16H2,1-2H3,(H,26,29).

What are the key properties of N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).