(3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C26H32N4O5S — CID 92666555

About (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92666555) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 92666555
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCN(Cc5ccccc5)CC4)C3)ccc21
• InChI: InChI=1S/C26H32N4O5S/c1-28-23-10-9-22(16-24(23)35-26(28)32)36(33,34)30-13-5-8-20(18-30)25(31)27-21-11-14-29(15-12-21)17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20-21H,5,8,11-15,17-18H2,1H3,(H,27,31)/t20-/m0/s1
• InChIKey: IJURXOHUROWSIC-FQEVSTJZSA-N
• XLogP: 2.31
• TPSA: 104.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 92666555) is (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCN(Cc5ccccc5)CC4)C3)ccc21.

What is the InChIKey of (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is IJURXOHUROWSIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-28-23-10-9-22(16-24(23)35-26(28)32)36(33,34)30-13-5-8-20(18-30)25(31)27-21-11-14-29(15-12-21)17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20-21H,5,8,11-15,17-18H2,1H3,(H,27,31)/t20-/m0/s1.

What are the key properties of (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?

(3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).