(3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C18H23N7O2S2 — CID 52907829

About (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

(3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 52907829) has the molecular formula C18H23N7O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 52907829
• Molecular Formula: C18H23N7O2S2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.14
• IUPAC Name: (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• SMILES: Cn1cnnc1SCCNC(=O)[C@H]1CCCN(Cc2nc(-c3cccs3)no2)C1
• InChI: InChI=1S/C18H23N7O2S2/c1-24-12-20-22-18(24)29-9-6-19-17(26)13-4-2-7-25(10-13)11-15-21-16(23-27-15)14-5-3-8-28-14/h3,5,8,12-13H,2,4,6-7,9-11H2,1H3,(H,19,26)/t13-/m0/s1
• InChIKey: PGWDBOSOBZHVLZ-ZDUSSCGKSA-N
• XLogP: 2.05
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 52907829) is (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is Cn1cnnc1SCCNC(=O)[C@H]1CCCN(Cc2nc(-c3cccs3)no2)C1.

What is the InChIKey of (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The InChIKey is PGWDBOSOBZHVLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N7O2S2/c1-24-12-20-22-18(24)29-9-6-19-17(26)13-4-2-7-25(10-13)11-15-21-16(23-27-15)14-5-3-8-28-14/h3,5,8,12-13H,2,4,6-7,9-11H2,1H3,(H,19,26)/t13-/m0/s1.

What are the key properties of (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

(3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 52907829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).