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

C24H29N3O4S — CID 139029799

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

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (PubChem CID 139029799) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
• PubChem CID: 139029799
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
• SMILES: Cc1cc(=O)c(O)c(C2(CC(=O)NC(c3nc4ccccc4[nH]3)C(C)C)CCSCC2)o1
• InChI: InChI=1S/C24H29N3O4S/c1-14(2)20(23-25-16-6-4-5-7-17(16)26-23)27-19(29)13-24(8-10-32-11-9-24)22-21(30)18(28)12-15(3)31-22/h4-7,12,14,20,30H,8-11,13H2,1-3H3,(H,25,26)(H,27,29)
• InChIKey: OGSPTYHUBCOSHS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (CID 139029799) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

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

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

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

The InChIKey is OGSPTYHUBCOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-14(2)20(23-25-16-6-4-5-7-17(16)26-23)27-19(29)13-24(8-10-32-11-9-24)22-21(30)18(28)12-15(3)31-22/h4-7,12,14,20,30H,8-11,13H2,1-3H3,(H,25,26)(H,27,29).

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

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide has a molecular weight of 455.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is sourced from PubChem (CID 139029799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).