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

C27H30N4O5S — CID 170917736

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

(Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170917736) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170917736
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: (Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-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)ccc1OCCOCCOc1ccccc1C
• InChI: InChI=1S/C27H30N4O5S/c1-18(2)26-30-31-27(37-26)29-25(32)21(17-28)15-20-9-10-23(24(16-20)33-4)36-14-12-34-11-13-35-22-8-6-5-7-19(22)3/h5-10,15-16,18H,11-14H2,1-4H3,(H,29,31,32)/b21-15-
• InChIKey: FMCFLRLUMOMZJV-QNGOZBTKSA-N
• XLogP: 5.00
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.00
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-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170917736) is (Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-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)ccc1OCCOCCOc1ccccc1C.

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

The InChIKey is FMCFLRLUMOMZJV-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-18(2)26-30-31-27(37-26)29-25(32)21(17-28)15-20-9-10-23(24(16-20)33-4)36-14-12-34-11-13-35-22-8-6-5-7-19(22)3/h5-10,15-16,18H,11-14H2,1-4H3,(H,29,31,32)/b21-15-.

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

(Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 522.63 g/mol, XLogP of 5.00, 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-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170917736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).