N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide

C20H31N5O2S — CID 86936616

About N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide

N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide (PubChem CID 86936616) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
• PubChem CID: 86936616
• Molecular Formula: C20H31N5O2S
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.22
• IUPAC Name: N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
• SMILES: O=C(NCCC(=O)N1CCCC(c2n[nH]c(=S)n2C2CC2)C1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2S/c26-17(10-11-21-19(27)14-5-2-1-3-6-14)24-12-4-7-15(13-24)18-22-23-20(28)25(18)16-8-9-16/h14-16H,1-13H2,(H,21,27)(H,23,28)
• InChIKey: HBYZKYKSJWCWIL-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide (CID 86936616) is N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide is O=C(NCCC(=O)N1CCCC(c2n[nH]c(=S)n2C2CC2)C1)C1CCCCC1.

What is the InChIKey of N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide?

The InChIKey is HBYZKYKSJWCWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c26-17(10-11-21-19(27)14-5-2-1-3-6-14)24-12-4-7-15(13-24)18-22-23-20(28)25(18)16-8-9-16/h14-16H,1-13H2,(H,21,27)(H,23,28).

What are the key properties of N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide?

N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide has a molecular weight of 405.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide is sourced from PubChem (CID 86936616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).