(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide

C24H21F2N5OS2 — CID 41174114

About (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide

(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 41174114) has the molecular formula C24H21F2N5OS2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 41174114
• Molecular Formula: C24H21F2N5OS2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.12
• IUPAC Name: (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
• InChI: InChI=1S/C24H21F2N5OS2/c1-14(22(32)28-23-27-20(13-33-23)17-9-10-18(25)19(26)11-17)34-24-30-29-21(16-7-8-16)31(24)12-15-5-3-2-4-6-15/h2-6,9-11,13-14,16H,7-8,12H2,1H3,(H,27,28,32)/t14-/m1/s1
• InChIKey: QULKGSXVPLLIIT-CQSZACIVSA-N
• XLogP: 5.72
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 41174114) is (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide.

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

The canonical SMILES for (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide is C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.

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

The InChIKey is QULKGSXVPLLIIT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21F2N5OS2/c1-14(22(32)28-23-27-20(13-33-23)17-9-10-18(25)19(26)11-17)34-24-30-29-21(16-7-8-16)31(24)12-15-5-3-2-4-6-15/h2-6,9-11,13-14,16H,7-8,12H2,1H3,(H,27,28,32)/t14-/m1/s1.

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

(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 497.60 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 41174114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).