(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide

C23H31N5O2S — CID 95348909

About (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide

(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide (PubChem CID 95348909) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
• PubChem CID: 95348909
• Molecular Formula: C23H31N5O2S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.22
• IUPAC Name: (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-n2cnnc2SCC(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1
• InChI: InChI=1S/C23H31N5O2S/c1-17-9-11-20(12-10-17)28-16-24-26-23(28)31-15-21(29)27-13-5-6-18(14-27)22(30)25-19-7-3-2-4-8-19/h9-12,16,18-19H,2-8,13-15H2,1H3,(H,25,30)/t18-/m0/s1
• InChIKey: HQWTVHYYFXLXMR-SFHVURJKSA-N
• XLogP: 3.36
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide (CID 95348909) is (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide is Cc1ccc(-n2cnnc2SCC(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1.

What is the InChIKey of (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?

The InChIKey is HQWTVHYYFXLXMR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-17-9-11-20(12-10-17)28-16-24-26-23(28)31-15-21(29)27-13-5-6-18(14-27)22(30)25-19-7-3-2-4-8-19/h9-12,16,18-19H,2-8,13-15H2,1H3,(H,25,30)/t18-/m0/s1.

What are the key properties of (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?

(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 95348909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).