4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane

C28H27N5O2S3 — CID 162060231

About 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane

4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane (PubChem CID 162060231) has the molecular formula C28H27N5O2S3 and a molecular weight of 561.76 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane.

Molecular Properties

• Compound Name: 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane
• PubChem CID: 162060231
• Molecular Formula: C28H27N5O2S3
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.13
• IUPAC Name: 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane
• SMILES: CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cc(C#N)cc(-c3ccccc3)c2)cs1.S
• InChI: InChI=1S/C28H25N5O2S2.H2S/c1-36-12-11-24(31-26(34)20-7-9-23(30)10-8-20)27(35)33-28-32-25(17-37-28)22-14-18(16-29)13-21(15-22)19-5-3-2-4-6-19;/h2-10,13-15,17,24H,11-12,30H2,1H3,(H,31,34)(H,32,33,35);1H2/t24-;/m0./s1
• InChIKey: YZSRNLHAQIGVOZ-JIDHJSLPSA-N
• XLogP: 5.53
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane?

The IUPAC name of 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane (CID 162060231) is 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane.

What is the SMILES notation for 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane?

The canonical SMILES for 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane is CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cc(C#N)cc(-c3ccccc3)c2)cs1.S.

What is the InChIKey of 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane?

The InChIKey is YZSRNLHAQIGVOZ-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H25N5O2S2.H2S/c1-36-12-11-24(31-26(34)20-7-9-23(30)10-8-20)27(35)33-28-32-25(17-37-28)22-14-18(16-29)13-21(15-22)19-5-3-2-4-6-19;/h2-10,13-15,17,24H,11-12,30H2,1H3,(H,31,34)(H,32,33,35);1H2/t24-;/m0./s1.

What are the key properties of 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane?

4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane has a molecular weight of 561.76 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane is sourced from PubChem (CID 162060231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).