4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide

C26H26N4O2S — CID 39683302

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide (PubChem CID 39683302) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
• PubChem CID: 39683302
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
• SMILES: CC(C)NC(=O)Cc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-17(2)27-24(31)15-18-9-13-21(14-10-18)28-25(32)20-11-7-19(8-12-20)16-33-26-29-22-5-3-4-6-23(22)30-26/h3-14,17H,15-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
• InChIKey: WTMITPQEOPKHNG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide?

The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide (CID 39683302) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide.

What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide?

The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide is CC(C)NC(=O)Cc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1.

What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide?

The InChIKey is WTMITPQEOPKHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17(2)27-24(31)15-18-9-13-21(14-10-18)28-25(32)20-11-7-19(8-12-20)16-33-26-29-22-5-3-4-6-23(22)30-26/h3-14,17H,15-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30).

What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide?

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide has a molecular weight of 458.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 39683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).