N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C22H31N3O5S — CID 20868978

About N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 20868978) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 20868978
• Molecular Formula: C22H31N3O5S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.20
• IUPAC Name: N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: CC1CCCC(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)C1C
• InChI: InChI=1S/C22H31N3O5S/c1-14-6-4-8-18(15(14)2)23-21(26)16-7-5-11-25(13-16)31(28,29)17-9-10-19-20(12-17)30-22(27)24(19)3/h9-10,12,14-16,18H,4-8,11,13H2,1-3H3,(H,23,26)
• InChIKey: YTNFJYAHLMCTQR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 20868978) is N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is CC1CCCC(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)C1C.

What is the InChIKey of N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is YTNFJYAHLMCTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-14-6-4-8-18(15(14)2)23-21(26)16-7-5-11-25(13-16)31(28,29)17-9-10-19-20(12-17)30-22(27)24(19)3/h9-10,12,14-16,18H,4-8,11,13H2,1-3H3,(H,23,26).

What are the key properties of N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylcyclohexyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 20868978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).