2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C21H18N6O6S — CID 171333719

About 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333719) has the molecular formula C21H18N6O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171333719
• Molecular Formula: C21H18N6O6S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.10
• IUPAC Name: 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(N4CCOCC4)s3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H18N6O6S/c1-31-14-2-4-16(17(11-14)27(29)30)18-5-3-15(33-18)10-13(12-22)19(28)23-20-24-25-21(34-20)26-6-8-32-9-7-26/h2-5,10-11H,6-9H2,1H3,(H,23,24,28)
• InChIKey: PAGDZPDCNCMYSX-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333719) is 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(N4CCOCC4)s3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is PAGDZPDCNCMYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O6S/c1-31-14-2-4-16(17(11-14)27(29)30)18-5-3-15(33-18)10-13(12-22)19(28)23-20-24-25-21(34-20)26-6-8-32-9-7-26/h2-5,10-11H,6-9H2,1H3,(H,23,24,28).

What are the key properties of 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 482.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).