(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide

C27H30N4O4S — CID 11191381

About (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 11191381) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 11191381
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCCOc1c(C)cccc1C
• InChI: InChI=1S/C27H30N4O4S/c1-17-8-7-9-18(2)23(17)35-13-12-34-21-11-10-19(15-22(21)33-6)14-20(16-28)24(32)29-26-31-30-25(36-26)27(3,4)5/h7-11,14-15H,12-13H2,1-6H3,(H,29,31,32)/b20-14+
• InChIKey: PUYORRFYMDYWPL-XSFVSMFZSA-N
• XLogP: 5.46
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.46
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 (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide (CID 11191381) is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCCOc1c(C)cccc1C.

What is the InChIKey of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide?

The InChIKey is PUYORRFYMDYWPL-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17-8-7-9-18(2)23(17)35-13-12-34-21-11-10-19(15-22(21)33-6)14-20(16-28)24(32)29-26-31-30-25(36-26)27(3,4)5/h7-11,14-15H,12-13H2,1-6H3,(H,29,31,32)/b20-14+.

What are the key properties of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide?

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 506.63 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 11191381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).