(2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

C23H24FN5O4S — CID 2377010

About (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2377010) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
• PubChem CID: 2377010
• Molecular Formula: C23H24FN5O4S
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.15
• IUPAC Name: (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1C1CCCC1
• InChI: InChI=1S/C23H24FN5O4S/c1-14(22(30)25-19-13-16(29(31)32)11-12-20(19)33-2)34-23-27-26-21(17-9-5-6-10-18(17)24)28(23)15-7-3-4-8-15/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,25,30)/t14-/m0/s1
• InChIKey: DCSGKHKCLCHTQI-AWEZNQCLSA-N
• XLogP: 5.24
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The IUPAC name of (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2377010) is (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The canonical SMILES for (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2F)n1C1CCCC1.

What is the InChIKey of (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The InChIKey is DCSGKHKCLCHTQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-14(22(30)25-19-13-16(29(31)32)11-12-20(19)33-2)34-23-27-26-21(17-9-5-6-10-18(17)24)28(23)15-7-3-4-8-15/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,25,30)/t14-/m0/s1.

What are the key properties of (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?

(2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 485.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2377010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).