5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide

C21H27F3N6O3S — CID 144992881

About 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 144992881) has the molecular formula C21H27F3N6O3S and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 144992881
• Molecular Formula: C21H27F3N6O3S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.18
• IUPAC Name: 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COCCNC(=O)c1nnc(CCCCN/C=C(\N)C(=O)NCc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C21H27F3N6O3S/c1-33-10-9-27-19(32)20-30-29-17(34-20)7-2-3-8-26-13-16(25)18(31)28-12-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,13,26H,2-3,7-10,12,25H2,1H3,(H,27,32)(H,28,31)/b16-13-
• InChIKey: UTYFZTQPILVVEW-SSZFMOIBSA-N
• XLogP: 1.96
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide (CID 144992881) is 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is COCCNC(=O)c1nnc(CCCCN/C=C(\N)C(=O)NCc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is UTYFZTQPILVVEW-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H27F3N6O3S/c1-33-10-9-27-19(32)20-30-29-17(34-20)7-2-3-8-26-13-16(25)18(31)28-12-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,13,26H,2-3,7-10,12,25H2,1H3,(H,27,32)(H,28,31)/b16-13-.

What are the key properties of 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide?

5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 1.96, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 144992881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).