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

C₂₂H₃₀F₃N₇O₃S — CID 146527246

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

5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 146527246) has the molecular formula C₂₂H₃₀F₃N₇O₃S and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 146527246
• Molecular Formula: C₂₂H₃₀F₃N₇O₃S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(C)CNC(=O)c1nnc(CCCCN(N)/C=C(\N)C(=O)NCc2cccc(OC(F)(F)F)c2)s1
• InChI: InChI=1S/C22H30F3N7O3S/c1-14(2)11-28-20(34)21-31-30-18(36-21)8-3-4-9-32(27)13-17(26)19(33)29-12-15-6-5-7-16(10-15)35-22(23,24)25/h5-7,10,13-14H,3-4,8-9,11-12,26-27H2,1-2H3,(H,28,34)(H,29,33)/b17-13-
• InChIKey: BEKLOADSXDLYFZ-LGMDPLHJSA-N
• XLogP: 2.44
• TPSA: 148.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 146527246) is 5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

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

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

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

The InChIKey is BEKLOADSXDLYFZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H30F3N7O3S/c1-14(2)11-28-20(34)21-31-30-18(36-21)8-3-4-9-32(27)13-17(26)19(33)29-12-15-6-5-7-16(10-15)35-22(23,24)25/h5-7,10,13-14H,3-4,8-9,11-12,26-27H2,1-2H3,(H,28,34)(H,29,33)/b17-13-.

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

5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 2.44, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 146527246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146527246 — identifiers, structure, computed properties (public domain)

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