1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide

C22H26N6OS2 — CID 55813247

About 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide

1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 55813247) has the molecular formula C22H26N6OS2 and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 55813247
• Molecular Formula: C22H26N6OS2
• Molecular Weight: 454.63 g/mol
• Exact Mass: 454.16
• IUPAC Name: 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
• SMILES: Cc1cccc(NC(=O)C2CCCN(Cn3nc(-c4cccs4)n(C4CC4)c3=S)C2)n1
• InChI: InChI=1S/C22H26N6OS2/c1-15-5-2-8-19(23-15)24-21(29)16-6-3-11-26(13-16)14-27-22(30)28(17-9-10-17)20(25-27)18-7-4-12-31-18/h2,4-5,7-8,12,16-17H,3,6,9-11,13-14H2,1H3,(H,23,24,29)
• InChIKey: MJQHUGCFOBAQDG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 55813247) is 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(Cn3nc(-c4cccs4)n(C4CC4)c3=S)C2)n1.

What is the InChIKey of 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?

The InChIKey is MJQHUGCFOBAQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS2/c1-15-5-2-8-19(23-15)24-21(29)16-6-3-11-26(13-16)14-27-22(30)28(17-9-10-17)20(25-27)18-7-4-12-31-18/h2,4-5,7-8,12,16-17H,3,6,9-11,13-14H2,1H3,(H,23,24,29).

What are the key properties of 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?

1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 454.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 55813247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).