N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide

C30H41N7O2S — CID 142213359

About N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide

N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide (PubChem CID 142213359) has the molecular formula C30H41N7O2S and a molecular weight of 563.77 g/mol. Its IUPAC name is N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide
• PubChem CID: 142213359
• Molecular Formula: C30H41N7O2S
• Molecular Weight: 563.77 g/mol
• Exact Mass: 563.30
• IUPAC Name: N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide
• SMILES: CSCCCN1CCN(C(=O)NCc2ccc(C(=O)N(C)c3ccccc3Nc3c(C)cnn3C)cc2C)CC1
• InChI: InChI=1S/C30H41N7O2S/c1-22-19-24(11-12-25(22)21-31-30(39)37-16-14-36(15-17-37)13-8-18-40-5)29(38)34(3)27-10-7-6-9-26(27)33-28-23(2)20-32-35(28)4/h6-7,9-12,19-20,33H,8,13-18,21H2,1-5H3,(H,31,39)
• InChIKey: UFWFEKXRCBCYTD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

The IUPAC name of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide (CID 142213359) is N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

The canonical SMILES for N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide is CSCCCN1CCN(C(=O)NCc2ccc(C(=O)N(C)c3ccccc3Nc3c(C)cnn3C)cc2C)CC1.

What is the InChIKey of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

The InChIKey is UFWFEKXRCBCYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O2S/c1-22-19-24(11-12-25(22)21-31-30(39)37-16-14-36(15-17-37)13-8-18-40-5)29(38)34(3)27-10-7-6-9-26(27)33-28-23(2)20-32-35(28)4/h6-7,9-12,19-20,33H,8,13-18,21H2,1-5H3,(H,31,39).

What are the key properties of N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide?

N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide has a molecular weight of 563.77 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-(3-methylsulfanylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 142213359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).