2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C24H18ClN5O3S — CID 172640647

About 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 172640647) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 172640647
• Molecular Formula: C24H18ClN5O3S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.08
• IUPAC Name: 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)o2)cc1
• InChI: InChI=1S/C24H18ClN5O3S/c1-32-18-9-7-17(8-10-18)26-21(31)13-34-24-30-29-23(33-24)15-4-2-14(3-5-15)22-27-19-11-6-16(25)12-20(19)28-22/h2-12H,13H2,1H3,(H,26,31)(H,27,28)
• InChIKey: QXBZZSGTUPRHMV-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 172640647) is 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)o2)cc1.

What is the InChIKey of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is QXBZZSGTUPRHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c1-32-18-9-7-17(8-10-18)26-21(31)13-34-24-30-29-23(33-24)15-4-2-14(3-5-15)22-27-19-11-6-16(25)12-20(19)28-22/h2-12H,13H2,1H3,(H,26,31)(H,27,28).

What are the key properties of 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 491.96 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 172640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).