[1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C23H32N6OS — CID 42961045

About [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 42961045) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
• PubChem CID: 42961045
• Molecular Formula: C23H32N6OS
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.24
• IUPAC Name: [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
• SMILES: CC1CCCN(C(=O)C2CCN(Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)C1
• InChI: InChI=1S/C23H32N6OS/c1-17-4-3-11-27(15-17)22(30)18-8-12-26(13-9-18)16-28-23(31)29(20-6-7-20)21(25-28)19-5-2-10-24-14-19/h2,5,10,14,17-18,20H,3-4,6-9,11-13,15-16H2,1H3
• InChIKey: GKKFRBIDUJIAFE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 59.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?

The IUPAC name of [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 42961045) is [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

What is the SMILES notation for [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?

The canonical SMILES for [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)C2CCN(Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)C1.

What is the InChIKey of [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?

The InChIKey is GKKFRBIDUJIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-17-4-3-11-27(15-17)22(30)18-8-12-26(13-9-18)16-28-23(31)29(20-6-7-20)21(25-28)19-5-2-10-24-14-19/h2,5,10,14,17-18,20H,3-4,6-9,11-13,15-16H2,1H3.

What are the key properties of [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?

[1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 440.62 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 42961045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).