N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide

C22H27N5O2S — CID 56578467

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 56578467) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide
• PubChem CID: 56578467
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCCC1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C22H27N5O2S/c28-20(23-13-19-24-25-22(30)27(19)15-9-10-15)16-6-2-3-7-17(16)21(29)26-12-11-14-5-1-4-8-18(14)26/h1,4-5,8,15-17H,2-3,6-7,9-13H2,(H,23,28)(H,25,30)
• InChIKey: GCGQGFDVUTZMTO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	3.29
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-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide (CID 56578467) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CCCCC1C(=O)N1CCc2ccccc21.

What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide?

The InChIKey is GCGQGFDVUTZMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-20(23-13-19-24-25-22(30)27(19)15-9-10-15)16-6-2-3-7-17(16)21(29)26-12-11-14-5-1-4-8-18(14)26/h1,4-5,8,15-17H,2-3,6-7,9-13H2,(H,23,28)(H,25,30).

What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide?

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 56578467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).