(3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

C25H25ClFN3O4S — CID 92864670

About (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 92864670) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 92864670
• Molecular Formula: C25H25ClFN3O4S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.12
• IUPAC Name: (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C25H25ClFN3O4S/c1-17-24(23(34-29-17)13-10-19-5-2-3-7-22(19)27)35(32,33)30-14-4-6-20(16-30)25(31)28-15-18-8-11-21(26)12-9-18/h2-3,5,7-13,20H,4,6,14-16H2,1H3,(H,28,31)/b13-10+/t20-/m0/s1
• InChIKey: DOHXZXBSNCQROW-YPNIWSFNSA-N
• XLogP: 4.66
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (CID 92864670) is (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1.

What is the InChIKey of (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is DOHXZXBSNCQROW-YPNIWSFNSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-17-24(23(34-29-17)13-10-19-5-2-3-7-22(19)27)35(32,33)30-14-4-6-20(16-30)25(31)28-15-18-8-11-21(26)12-9-18/h2-3,5,7-13,20H,4,6,14-16H2,1H3,(H,28,31)/b13-10+/t20-/m0/s1.

What are the key properties of (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

(3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-chlorophenyl)methyl]-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92864670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).