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

C27H30N4O4S — CID 170910587

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

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 170910587) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (Z)-N-(5-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: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 170910587
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(OCCOc3c(C)cccc3C)c(OC)c2)s1
• InChI: InChI=1S/C27H30N4O4S/c1-5-6-10-24-30-31-27(36-24)29-26(32)21(17-28)15-20-11-12-22(23(16-20)33-4)34-13-14-35-25-18(2)8-7-9-19(25)3/h7-9,11-12,15-16H,5-6,10,13-14H2,1-4H3,(H,29,31,32)/b21-15-
• InChIKey: LLHVOBQJGKSVAK-QNGOZBTKSA-N
• XLogP: 5.51
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.51
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-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 (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide (CID 170910587) is (Z)-N-(5-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 (Z)-N-(5-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 (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(OCCOc3c(C)cccc3C)c(OC)c2)s1.

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

The InChIKey is LLHVOBQJGKSVAK-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-5-6-10-24-30-31-27(36-24)29-26(32)21(17-28)15-20-11-12-22(23(16-20)33-4)34-13-14-35-25-18(2)8-7-9-19(25)3/h7-9,11-12,15-16H,5-6,10,13-14H2,1-4H3,(H,29,31,32)/b21-15-.

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

(Z)-N-(5-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 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(5-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 170910587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).