(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C27H30N4O4S — CID 170911416

About (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170911416) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170911416
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(CC(C)C)s2)ccc1OCCOc1ccc(C)cc1C
• InChI: InChI=1S/C27H30N4O4S/c1-17(2)12-25-30-31-27(36-25)29-26(32)21(16-28)14-20-7-9-23(24(15-20)33-5)35-11-10-34-22-8-6-18(3)13-19(22)4/h6-9,13-15,17H,10-12H2,1-5H3,(H,29,31,32)/b21-14-
• InChIKey: FSDDOFKKWPAMJA-STZFKDTASA-N
• XLogP: 5.37
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.37
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)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170911416) is (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(CC(C)C)s2)ccc1OCCOc1ccc(C)cc1C.

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

The InChIKey is FSDDOFKKWPAMJA-STZFKDTASA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17(2)12-25-30-31-27(36-25)29-26(32)21(16-28)14-20-7-9-23(24(15-20)33-5)35-11-10-34-22-8-6-18(3)13-19(22)4/h6-9,13-15,17H,10-12H2,1-5H3,(H,29,31,32)/b21-14-.

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

(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 506.63 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170911416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).