N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C35H42N6O5S — CID 18355074

About N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 18355074) has the molecular formula C35H42N6O5S and a molecular weight of 658.83 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
• PubChem CID: 18355074
• Molecular Formula: C35H42N6O5S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.29
• IUPAC Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(=S)[nH]c12
• InChI: InChI=1S/C35H42N6O5S/c1-23-12-15-28(30(21-23)46-20-7-5-6-11-31(42)41-18-16-39(2)17-19-41)40(3)34(44)24-13-14-26(29(22-24)45-4)36-33(43)25-9-8-10-27-32(25)38-35(47)37-27/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,36,43)(H2,37,38,47)
• InChIKey: UIKIIDGAPAKZIH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 123.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 18355074) is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

What is the SMILES notation for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The canonical SMILES for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(=S)[nH]c12.

What is the InChIKey of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The InChIKey is UIKIIDGAPAKZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5S/c1-23-12-15-28(30(21-23)46-20-7-5-6-11-31(42)41-18-16-39(2)17-19-41)40(3)34(44)24-13-14-26(29(22-24)45-4)36-33(43)25-9-8-10-27-32(25)38-35(47)37-27/h8-10,12-15,21-22H,5-7,11,16-20H2,1-4H3,(H,36,43)(H2,37,38,47).

What are the key properties of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 658.83 g/mol, XLogP of 5.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 18355074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).