(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide

C28H24N4O4S — CID 170910227

About (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 170910227) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 170910227
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
• SMILES: COc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)cc1
• InChI: InChI=1S/C28H24N4O4S/c1-34-23-11-13-25(14-12-23)36-16-15-35-24-9-7-21(8-10-24)17-22(19-29)27(33)30-28-32-31-26(37-28)18-20-5-3-2-4-6-20/h2-14,17H,15-16,18H2,1H3,(H,30,32,33)/b22-17-
• InChIKey: YCTUCNDRTLHPQL-XLNRJJMWSA-N
• XLogP: 5.14
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide (CID 170910227) is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide is COc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)cc1.

What is the InChIKey of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?

The InChIKey is YCTUCNDRTLHPQL-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-34-23-11-13-25(14-12-23)36-16-15-35-24-9-7-21(8-10-24)17-22(19-29)27(33)30-28-32-31-26(37-28)18-20-5-3-2-4-6-20/h2-14,17H,15-16,18H2,1H3,(H,30,32,33)/b22-17-.

What are the key properties of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 512.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 170910227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).