(2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C30H32N4O2S — CID 2432271

About (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 2432271) has the molecular formula C30H32N4O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
• PubChem CID: 2432271
• Molecular Formula: C30H32N4O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.22
• IUPAC Name: (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
• InChI: InChI=1S/C30H32N4O2S/c1-5-18-34-27(20-36-25-16-14-23(6-2)15-17-25)32-33-30(34)37-28(24-10-8-7-9-11-24)29(35)31-26-19-21(3)12-13-22(26)4/h5,7-17,19,28H,1,6,18,20H2,2-4H3,(H,31,35)/t28-/m0/s1
• InChIKey: ITVIFNWLAMJEJC-NDEPHWFRSA-N
• XLogP: 6.69
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 2432271) is (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1.

What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

The InChIKey is ITVIFNWLAMJEJC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N4O2S/c1-5-18-34-27(20-36-25-16-14-23(6-2)15-17-25)32-33-30(34)37-28(24-10-8-7-9-11-24)29(35)31-26-19-21(3)12-13-22(26)4/h5,7-17,19,28H,1,6,18,20H2,2-4H3,(H,31,35)/t28-/m0/s1.

What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?

(2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 512.68 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,5-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 2432271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).