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

C31H31N3O9S — CID 155808999

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

2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 155808999) has the molecular formula C31H31N3O9S and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 155808999
• Molecular Formula: C31H31N3O9S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C31H31N3O9S/c1-37-23-13-18(14-24(38-2)28(23)41-5)7-12-22(35)19-8-10-21(11-9-19)32-27(36)17-44-31-34-33-30(43-31)20-15-25(39-3)29(42-6)26(16-20)40-4/h7-16H,17H2,1-6H3,(H,32,36)/b12-7+
• InChIKey: PMTNOLABDAUWNT-KPKJPENVSA-N
• XLogP: 5.42
• TPSA: 140.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide (CID 155808999) is 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)cc2)cc(OC)c1OC.

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

The InChIKey is PMTNOLABDAUWNT-KPKJPENVSA-N. The full InChI is InChI=1S/C31H31N3O9S/c1-37-23-13-18(14-24(38-2)28(23)41-5)7-12-22(35)19-8-10-21(11-9-19)32-27(36)17-44-31-34-33-30(43-31)20-15-25(39-3)29(42-6)26(16-20)40-4/h7-16H,17H2,1-6H3,(H,32,36)/b12-7+.

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

2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 621.67 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 155808999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).