(2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide

C27H34N6O2S — CID 51529303

About (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide

(2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide (PubChem CID 51529303) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
• PubChem CID: 51529303
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
• SMILES: CCOc1ccc(NCc2nnc(S[C@@H](C)C(=O)N/N=C3/CCCC[C@@H]3C)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H34N6O2S/c1-4-35-23-16-14-21(15-17-23)28-18-25-30-32-27(33(25)22-11-6-5-7-12-22)36-20(3)26(34)31-29-24-13-9-8-10-19(24)2/h5-7,11-12,14-17,19-20,28H,4,8-10,13,18H2,1-3H3,(H,31,34)/b29-24-/t19-,20-/m0/s1
• InChIKey: ULZCYFSRIHRZKQ-TWZGQYPMSA-N
• XLogP: 5.44
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?

The IUPAC name of (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide (CID 51529303) is (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide.

What is the SMILES notation for (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?

The canonical SMILES for (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide is CCOc1ccc(NCc2nnc(S[C@@H](C)C(=O)N/N=C3/CCCC[C@@H]3C)n2-c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?

The InChIKey is ULZCYFSRIHRZKQ-TWZGQYPMSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-4-35-23-16-14-21(15-17-23)28-18-25-30-32-27(33(25)22-11-6-5-7-12-22)36-20(3)26(34)31-29-24-13-9-8-10-19(24)2/h5-7,11-12,14-17,19-20,28H,4,8-10,13,18H2,1-3H3,(H,31,34)/b29-24-/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?

(2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide has a molecular weight of 506.68 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide is sourced from PubChem (CID 51529303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).