3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C25H31N7O2S — CID 24521814

About 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 24521814) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 24521814
• Molecular Formula: C25H31N7O2S
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.23
• IUPAC Name: 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
• SMILES: Cc1c(C#N)c(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)n(Cc2ccccc2)c1C
• InChI: InChI=1S/C25H31N7O2S/c1-16(2)13-32-22(11-10-21(27)33)29-30-25(32)35-15-23(34)28-24-20(12-26)17(3)18(4)31(24)14-19-8-6-5-7-9-19/h5-9,16H,10-11,13-15H2,1-4H3,(H2,27,33)(H,28,34)
• InChIKey: OHHOOLRINQWSQW-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 24521814) is 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is Cc1c(C#N)c(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)n(Cc2ccccc2)c1C.

What is the InChIKey of 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

The InChIKey is OHHOOLRINQWSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-16(2)13-32-22(11-10-21(27)33)29-30-25(32)35-15-23(34)28-24-20(12-26)17(3)18(4)31(24)14-19-8-6-5-7-9-19/h5-9,16H,10-11,13-15H2,1-4H3,(H2,27,33)(H,28,34).

What are the key properties of 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?

3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 493.64 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 24521814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).