(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H25N5OS — CID 7168979

About (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7168979) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 7168979
• Molecular Formula: C20H25N5OS
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.18
• IUPAC Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-6-12-25-17(16-10-8-7-9-11-16)23-24-19(25)27-15(4)18(26)22-20(5,13-21)14(2)3/h6-11,14-15H,1,12H2,2-5H3,(H,22,26)/t15-,20-/m0/s1
• InChIKey: LXUGSFFULWQMBF-YWZLYKJASA-N
• XLogP: 3.67
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	3.67
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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7168979) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccccc1.

What is the InChIKey of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is LXUGSFFULWQMBF-YWZLYKJASA-N. The full InChI is InChI=1S/C20H25N5OS/c1-6-12-25-17(16-10-8-7-9-11-16)23-24-19(25)27-15(4)18(26)22-20(5,13-21)14(2)3/h6-11,14-15H,1,12H2,2-5H3,(H,22,26)/t15-,20-/m0/s1.

What are the key properties of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 383.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7168979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).