(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide

C22H26N4OS2 — CID 41235221

About (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 41235221) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
• PubChem CID: 41235221
• Molecular Formula: C22H26N4OS2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.15
• IUPAC Name: (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
• SMILES: CCC[C@@H](NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4OS2/c1-3-8-18(16-9-5-4-6-10-16)23-21(27)15(2)29-22-25-24-20(19-11-7-14-28-19)26(22)17-12-13-17/h4-7,9-11,14-15,17-18H,3,8,12-13H2,1-2H3,(H,23,27)/t15-,18-/m1/s1
• InChIKey: HEMVGBZDTJYRRQ-CRAIPNDOSA-N
• XLogP: 5.48
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (CID 41235221) is (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide.

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

The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1)c1ccccc1.

What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?

The InChIKey is HEMVGBZDTJYRRQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-3-8-18(16-9-5-4-6-10-16)23-21(27)15(2)29-22-25-24-20(19-11-7-14-28-19)26(22)17-12-13-17/h4-7,9-11,14-15,17-18H,3,8,12-13H2,1-2H3,(H,23,27)/t15-,18-/m1/s1.

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

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 426.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 41235221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).