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

C28H32N4O5S — CID 170916881

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

(Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916881) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170916881
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)ccc1OCCOCCOc1ccc(C)c(C)c1
• InChI: InChI=1S/C28H32N4O5S/c1-18(2)27-31-32-28(38-27)30-26(33)22(17-29)15-21-7-9-24(25(16-21)34-5)37-13-11-35-10-12-36-23-8-6-19(3)20(4)14-23/h6-9,14-16,18H,10-13H2,1-5H3,(H,30,32,33)/b22-15-
• InChIKey: GLFVHNWMFDIFNC-JCMHNJIXSA-N
• XLogP: 5.31
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916881) is (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)ccc1OCCOCCOc1ccc(C)c(C)c1.

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

The InChIKey is GLFVHNWMFDIFNC-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-18(2)27-31-32-28(38-27)30-26(33)22(17-29)15-21-7-9-24(25(16-21)34-5)37-13-11-35-10-12-36-23-8-6-19(3)20(4)14-23/h6-9,14-16,18H,10-13H2,1-5H3,(H,30,32,33)/b22-15-.

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

(Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 536.65 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).