2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide

C26H24N6O3S — CID 171333704

About 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide

2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide (PubChem CID 171333704) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
• PubChem CID: 171333704
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cn(CCOc2ccccc2)c2ccccc12)C(=O)Nc1nnc(N2CCOCC2)s1
• InChI: InChI=1S/C26H24N6O3S/c27-17-19(24(33)28-25-29-30-26(36-25)31-10-13-34-14-11-31)16-20-18-32(23-9-5-4-8-22(20)23)12-15-35-21-6-2-1-3-7-21/h1-9,16,18H,10-15H2,(H,28,29,33)
• InChIKey: JFSNUNUHTWNXKY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 105.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide (CID 171333704) is 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide is N#CC(=Cc1cn(CCOc2ccccc2)c2ccccc12)C(=O)Nc1nnc(N2CCOCC2)s1.

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

The InChIKey is JFSNUNUHTWNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c27-17-19(24(33)28-25-29-30-26(36-25)31-10-13-34-14-11-31)16-20-18-32(23-9-5-4-8-22(20)23)12-15-35-21-6-2-1-3-7-21/h1-9,16,18H,10-15H2,(H,28,29,33).

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

2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide has a molecular weight of 500.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 171333704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).