N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C33H24ClN5O3S — CID 171035802

About N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 171035802) has the molecular formula C33H24ClN5O3S and a molecular weight of 606.11 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 171035802
• Molecular Formula: C33H24ClN5O3S
• Molecular Weight: 606.11 g/mol
• Exact Mass: 605.13
• IUPAC Name: N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc2nc(-c3ccc(-c4nnc(SCC(=O)Nc5ccc(C(=O)/C=C/c6ccc(Cl)cc6)cc5)o4)cc3)[nH]c2c1
• InChI: InChI=1S/C33H24ClN5O3S/c1-20-2-16-27-28(18-20)37-31(36-27)23-6-8-24(9-7-23)32-38-39-33(42-32)43-19-30(41)35-26-14-10-22(11-15-26)29(40)17-5-21-3-12-25(34)13-4-21/h2-18H,19H2,1H3,(H,35,41)(H,36,37)/b17-5+
• InChIKey: VBKLHAZRXKYODC-YAXRCOADSA-N
• XLogP: 7.87
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.11
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 171035802) is N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc2nc(-c3ccc(-c4nnc(SCC(=O)Nc5ccc(C(=O)/C=C/c6ccc(Cl)cc6)cc5)o4)cc3)[nH]c2c1.

What is the InChIKey of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is VBKLHAZRXKYODC-YAXRCOADSA-N. The full InChI is InChI=1S/C33H24ClN5O3S/c1-20-2-16-27-28(18-20)37-31(36-27)23-6-8-24(9-7-23)32-38-39-33(42-32)43-19-30(41)35-26-14-10-22(11-15-26)29(40)17-5-21-3-12-25(34)13-4-21/h2-18H,19H2,1H3,(H,35,41)(H,36,37)/b17-5+.

What are the key properties of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 606.11 g/mol, XLogP of 7.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 171035802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).