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

C29H26N4O5S — CID 170910522

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

(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170910522) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170910522
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: (Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(-c4ccccc4C)s3)cc2OC)cc1
• InChI: InChI=1S/C29H26N4O5S/c1-19-6-4-5-7-24(19)28-32-33-29(39-28)31-27(34)21(18-30)16-20-8-13-25(26(17-20)36-3)38-15-14-37-23-11-9-22(35-2)10-12-23/h4-13,16-17H,14-15H2,1-3H3,(H,31,33,34)/b21-16-
• InChIKey: XDZDYWZAEMPASY-PGMHBOJBSA-N
• XLogP: 5.53
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.53
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-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170910522) is (Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(-c4ccccc4C)s3)cc2OC)cc1.

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

The InChIKey is XDZDYWZAEMPASY-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-19-6-4-5-7-24(19)28-32-33-29(39-28)31-27(34)21(18-30)16-20-8-13-25(26(17-20)36-3)38-15-14-37-23-11-9-22(35-2)10-12-23/h4-13,16-17H,14-15H2,1-3H3,(H,31,33,34)/b21-16-.

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

(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 542.62 g/mol, XLogP of 5.53, 11 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-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170910522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).