N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H22N4OS2 — CID 46527863

About N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46527863) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 46527863
• Molecular Formula: C20H22N4OS2
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.12
• IUPAC Name: N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(C(NC(=O)CSc2nnc(-c3cccs3)n2C)C2CC2)cc1
• InChI: InChI=1S/C20H22N4OS2/c1-13-5-7-14(8-6-13)18(15-9-10-15)21-17(25)12-27-20-23-22-19(24(20)2)16-4-3-11-26-16/h3-8,11,15,18H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: UVYPDIHAGSPEFL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46527863) is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(C(NC(=O)CSc2nnc(-c3cccs3)n2C)C2CC2)cc1.

What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is UVYPDIHAGSPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-13-5-7-14(8-6-13)18(15-9-10-15)21-17(25)12-27-20-23-22-19(24(20)2)16-4-3-11-26-16/h3-8,11,15,18H,9-10,12H2,1-2H3,(H,21,25).

What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46527863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).