N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide

C33H41N7O2S — CID 70330184

About N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide

N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 70330184) has the molecular formula C33H41N7O2S and a molecular weight of 599.81 g/mol. Its IUPAC name is N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide
• PubChem CID: 70330184
• Molecular Formula: C33H41N7O2S
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.30
• IUPAC Name: N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide
• SMILES: Cc1nc2ccccc2n1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2cccc(CN3CCN(C)CC3)c2)n1
• InChI: InChI=1S/C33H41N7O2S/c1-24-35-28-9-3-4-10-30(28)40(24)22-27-23-43-32(36-27)20-34-31(41)12-13-33(42)39-14-6-11-29(39)26-8-5-7-25(19-26)21-38-17-15-37(2)16-18-38/h3-5,7-10,19,23,29H,6,11-18,20-22H2,1-2H3,(H,34,41)
• InChIKey: GORZCYFWIFHDCC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide?

The IUPAC name of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide (CID 70330184) is N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide.

What is the SMILES notation for N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide?

The canonical SMILES for N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide is Cc1nc2ccccc2n1Cc1csc(CNC(=O)CCC(=O)N2CCCC2c2cccc(CN3CCN(C)CC3)c2)n1.

What is the InChIKey of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide?

The InChIKey is GORZCYFWIFHDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2S/c1-24-35-28-9-3-4-10-30(28)40(24)22-27-23-43-32(36-27)20-34-31(41)12-13-33(42)39-14-6-11-29(39)26-8-5-7-25(19-26)21-38-17-15-37(2)16-18-38/h3-5,7-10,19,23,29H,6,11-18,20-22H2,1-2H3,(H,34,41).

What are the key properties of N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide?

N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 599.81 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-4-[2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 70330184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).