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

C25H25ClFN3O4S — CID 92887168

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

(3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 92887168) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is (3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 92887168
• Molecular Formula: C25H25ClFN3O4S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.12
• IUPAC Name: (3S)-N-(3-chloro-2-methylphenyl)-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)Nc2cccc(Cl)c2C)C1
• InChI: InChI=1S/C25H25ClFN3O4S/c1-16-20(26)9-5-11-22(16)28-25(31)19-8-6-14-30(15-19)35(32,33)24-17(2)29-34-23(24)13-12-18-7-3-4-10-21(18)27/h3-5,7,9-13,19H,6,8,14-15H2,1-2H3,(H,28,31)/b13-12+/t19-/m0/s1
• InChIKey: CDTOCXVRXGVTPQ-HYSAVQALSA-N
• XLogP: 5.29
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (CID 92887168) is (3S)-N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-chloro-2-methylphenyl)-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)Nc2cccc(Cl)c2C)C1.

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

The InChIKey is CDTOCXVRXGVTPQ-HYSAVQALSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-16-20(26)9-5-11-22(16)28-25(31)19-8-6-14-30(15-19)35(32,33)24-17(2)29-34-23(24)13-12-18-7-3-4-10-21(18)27/h3-5,7,9-13,19H,6,8,14-15H2,1-2H3,(H,28,31)/b13-12+/t19-/m0/s1.

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

(3S)-N-(3-chloro-2-methylphenyl)-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 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-chloro-2-methylphenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92887168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).