N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide

C25H31N5O2S — CID 17479043

About N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide

N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide (PubChem CID 17479043) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 17479043
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(Cn2nc(-c3ccco3)n(C3CCCCC3)c2=S)CC1)c1ccccc1
• InChI: InChI=1S/C25H31N5O2S/c31-24(19-8-3-1-4-9-19)26-20-13-15-28(16-14-20)18-29-25(33)30(21-10-5-2-6-11-21)23(27-29)22-12-7-17-32-22/h1,3-4,7-9,12,17,20-21H,2,5-6,10-11,13-16,18H2,(H,26,31)
• InChIKey: WUENLMOSMKSVOV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide (CID 17479043) is N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(Cn2nc(-c3ccco3)n(C3CCCCC3)c2=S)CC1)c1ccccc1.

What is the InChIKey of N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?

The InChIKey is WUENLMOSMKSVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c31-24(19-8-3-1-4-9-19)26-20-13-15-28(16-14-20)18-29-25(33)30(21-10-5-2-6-11-21)23(27-29)22-12-7-17-32-22/h1,3-4,7-9,12,17,20-21H,2,5-6,10-11,13-16,18H2,(H,26,31).

What are the key properties of N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide?

N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide has a molecular weight of 465.62 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 17479043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).