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

C22H26N4OS2 — CID 41291903

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

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide (PubChem CID 41291903) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
• PubChem CID: 41291903
• Molecular Formula: C22H26N4OS2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.15
• IUPAC Name: (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
• SMILES: C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N[C@@H](C)CCc1ccccc1
• InChI: InChI=1S/C22H26N4OS2/c1-15(10-11-17-7-4-3-5-8-17)23-21(27)16(2)29-22-25-24-20(19-9-6-14-28-19)26(22)18-12-13-18/h3-9,14-16,18H,10-13H2,1-2H3,(H,23,27)/t15-,16-/m0/s1
• InChIKey: ZXICKWSSRHKRFN-HOTGVXAUSA-N
• XLogP: 4.96
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide (CID 41291903) is (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide is C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N[C@@H](C)CCc1ccccc1.

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

The InChIKey is ZXICKWSSRHKRFN-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-15(10-11-17-7-4-3-5-8-17)23-21(27)16(2)29-22-25-24-20(19-9-6-14-28-19)26(22)18-12-13-18/h3-9,14-16,18H,10-13H2,1-2H3,(H,23,27)/t15-,16-/m0/s1.

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

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide has a molecular weight of 426.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 41291903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).