1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide

C20H33N5O2S — CID 55981268

About 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide

1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide (PubChem CID 55981268) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide
• PubChem CID: 55981268
• Molecular Formula: C20H33N5O2S
• Molecular Weight: 407.58 g/mol
• Exact Mass: 407.24
• IUPAC Name: 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)C2CCCN(C(=O)C3CC3)C2)n1CC(C)C
• InChI: InChI=1S/C20H33N5O2S/c1-14(2)12-25-17(22-23-20(25)28-3)7-4-10-21-18(26)16-6-5-11-24(13-16)19(27)15-8-9-15/h14-16H,4-13H2,1-3H3,(H,21,26)
• InChIKey: ATHJQLFIOBSSMX-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide?

The IUPAC name of 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide (CID 55981268) is 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide is CSc1nnc(CCCNC(=O)C2CCCN(C(=O)C3CC3)C2)n1CC(C)C.

What is the InChIKey of 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide?

The InChIKey is ATHJQLFIOBSSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-14(2)12-25-17(22-23-20(25)28-3)7-4-10-21-18(26)16-6-5-11-24(13-16)19(27)15-8-9-15/h14-16H,4-13H2,1-3H3,(H,21,26).

What are the key properties of 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide?

1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 55981268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).