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

C28H24N4O3S — CID 170910585

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

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 170910585) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
• PubChem CID: 170910585
• Molecular Formula: C28H24N4O3S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.16
• IUPAC Name: (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
• InChI: InChI=1S/C28H24N4O3S/c1-20-7-5-6-10-25(20)35-16-15-34-24-13-11-22(12-14-24)17-23(19-29)27(33)30-28-32-31-26(36-28)18-21-8-3-2-4-9-21/h2-14,17H,15-16,18H2,1H3,(H,30,32,33)/b23-17-
• InChIKey: XKOWTGAXUMOYDG-QJOMJCCJSA-N
• XLogP: 5.44
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide (CID 170910585) is (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)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-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide is Cc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nnc(Cc3ccccc3)s2)cc1.

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

The InChIKey is XKOWTGAXUMOYDG-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-20-7-5-6-10-25(20)35-16-15-34-24-13-11-22(12-14-24)17-23(19-29)27(33)30-28-32-31-26(36-28)18-21-8-3-2-4-9-21/h2-14,17H,15-16,18H2,1H3,(H,30,32,33)/b23-17-.

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

(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 496.59 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 170910585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).