3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide

C23H25N5O2S — CID 50811981

About 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide

3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide (PubChem CID 50811981) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide
• PubChem CID: 50811981
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide
• SMILES: Cc1cc(C)cc(NC(=O)CCc2nc(CSc3nc4cc(C)c(C)cc4[nH]3)no2)c1
• InChI: InChI=1S/C23H25N5O2S/c1-13-7-14(2)9-17(8-13)24-21(29)5-6-22-27-20(28-30-22)12-31-23-25-18-10-15(3)16(4)11-19(18)26-23/h7-11H,5-6,12H2,1-4H3,(H,24,29)(H,25,26)
• InChIKey: DQPTVTWPYZNBRS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide?

The IUPAC name of 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide (CID 50811981) is 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide.

What is the SMILES notation for 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide?

The canonical SMILES for 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide is Cc1cc(C)cc(NC(=O)CCc2nc(CSc3nc4cc(C)c(C)cc4[nH]3)no2)c1.

What is the InChIKey of 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide?

The InChIKey is DQPTVTWPYZNBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-13-7-14(2)9-17(8-13)24-21(29)5-6-22-27-20(28-30-22)12-31-23-25-18-10-15(3)16(4)11-19(18)26-23/h7-11H,5-6,12H2,1-4H3,(H,24,29)(H,25,26).

What are the key properties of 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide?

3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide has a molecular weight of 435.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide is sourced from PubChem (CID 50811981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).