2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide

C30H37N5O3S — CID 157129433

About 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide

2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (PubChem CID 157129433) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
• PubChem CID: 157129433
• Molecular Formula: C30H37N5O3S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.26
• IUPAC Name: 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2SNc2onc(C)c2C)c(C#N)c1)C(C(=O)NC)C(C)C
• InChI: InChI=1S/C30H37N5O3S/c1-7-8-13-27(36)35(28(19(2)3)29(37)32-6)18-22-14-15-24(23(16-22)17-31)25-11-9-10-12-26(25)39-34-30-20(4)21(5)33-38-30/h9-12,14-16,19,28,34H,7-8,13,18H2,1-6H3,(H,32,37)
• InChIKey: AIWSGOMCSJQUIO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 111.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide (CID 157129433) is 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2SNc2onc(C)c2C)c(C#N)c1)C(C(=O)NC)C(C)C.

What is the InChIKey of 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

The InChIKey is AIWSGOMCSJQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-7-8-13-27(36)35(28(19(2)3)29(37)32-6)18-22-14-15-24(23(16-22)17-31)25-11-9-10-12-26(25)39-34-30-20(4)21(5)33-38-30/h9-12,14-16,19,28,34H,7-8,13,18H2,1-6H3,(H,32,37).

What are the key properties of 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide?

2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide has a molecular weight of 547.73 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]sulfanylphenyl]phenyl]methyl-pentanoylamino]-N,3-dimethylbutanamide is sourced from PubChem (CID 157129433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).