N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

C27H27N3O4S — CID 139029632

About N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (PubChem CID 139029632) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
• PubChem CID: 139029632
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
• SMILES: Cc1cc(=O)c(O)c(C2(CC(=O)NC(c3ccccc3)c3nc4ccccc4[nH]3)CCSCC2)o1
• InChI: InChI=1S/C27H27N3O4S/c1-17-15-21(31)24(33)25(34-17)27(11-13-35-14-12-27)16-22(32)30-23(18-7-3-2-4-8-18)26-28-19-9-5-6-10-20(19)29-26/h2-10,15,23,33H,11-14,16H2,1H3,(H,28,29)(H,30,32)
• InChIKey: KDTDTEATOUUIIB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

The IUPAC name of N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (CID 139029632) is N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

What is the SMILES notation for N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

The canonical SMILES for N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NC(c3ccccc3)c3nc4ccccc4[nH]3)CCSCC2)o1.

What is the InChIKey of N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

The InChIKey is KDTDTEATOUUIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17-15-21(31)24(33)25(34-17)27(11-13-35-14-12-27)16-22(32)30-23(18-7-3-2-4-8-18)26-28-19-9-5-6-10-20(19)29-26/h2-10,15,23,33H,11-14,16H2,1H3,(H,28,29)(H,30,32).

What are the key properties of N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is sourced from PubChem (CID 139029632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).