1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea

C29H33FN6OS — CID 88609606

About 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea

1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea (PubChem CID 88609606) has the molecular formula C29H33FN6OS and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
• PubChem CID: 88609606
• Molecular Formula: C29H33FN6OS
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
• SMILES: CSNC(=O)Nc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C29H33FN6OS/c1-38-34-29(37)32-24-12-8-21(9-13-24)14-17-35-18-15-25(16-19-35)31-28-33-26-4-2-3-5-27(26)36(28)20-22-6-10-23(30)11-7-22/h2-13,25H,14-20H2,1H3,(H,31,33)(H2,32,34,37)
• InChIKey: MSACGWPLPAJTPH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 74.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea?

The IUPAC name of 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea (CID 88609606) is 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea.

What is the SMILES notation for 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea?

The canonical SMILES for 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea is CSNC(=O)Nc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea?

The InChIKey is MSACGWPLPAJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6OS/c1-38-34-29(37)32-24-12-8-21(9-13-24)14-17-35-18-15-25(16-19-35)31-28-33-26-4-2-3-5-27(26)36(28)20-22-6-10-23(30)11-7-22/h2-13,25H,14-20H2,1H3,(H,31,33)(H2,32,34,37).

What are the key properties of 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea?

1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea has a molecular weight of 532.69 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea is sourced from PubChem (CID 88609606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).