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

C34H26ClN5O5S — CID 171935866

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

N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 171935866) has the molecular formula C34H26ClN5O5S and a molecular weight of 652.13 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 171935866
• Molecular Formula: C34H26ClN5O5S
• Molecular Weight: 652.13 g/mol
• Exact Mass: 651.13
• IUPAC Name: N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nc3ccc(-c4nnc(SCC(=O)Nc5ccc(C(=O)/C=C/c6ccc(Cl)cc6)cc5)o4)cc3[nH]2)cc1OC
• InChI: InChI=1S/C34H26ClN5O5S/c1-43-29-16-9-22(18-30(29)44-2)32-37-26-14-8-23(17-27(26)38-32)33-39-40-34(45-33)46-19-31(42)36-25-12-6-21(7-13-25)28(41)15-5-20-3-10-24(35)11-4-20/h3-18H,19H2,1-2H3,(H,36,42)(H,37,38)/b15-5+
• InChIKey: LECCCPYMMCJSNW-PJQLUOCWSA-N
• XLogP: 7.58
• TPSA: 132.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.13
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 171935866) is N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-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-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2nc3ccc(-c4nnc(SCC(=O)Nc5ccc(C(=O)/C=C/c6ccc(Cl)cc6)cc5)o4)cc3[nH]2)cc1OC.

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

The InChIKey is LECCCPYMMCJSNW-PJQLUOCWSA-N. The full InChI is InChI=1S/C34H26ClN5O5S/c1-43-29-16-9-22(18-30(29)44-2)32-37-26-14-8-23(17-27(26)38-32)33-39-40-34(45-33)46-19-31(42)36-25-12-6-21(7-13-25)28(41)15-5-20-3-10-24(35)11-4-20/h3-18H,19H2,1-2H3,(H,36,42)(H,37,38)/b15-5+.

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

N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 652.13 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-2-[[5-[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 171935866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).