N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide

C19H16F4N4O2S — CID 90144342

About N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide

N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 90144342) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 90144342
• Molecular Formula: C19H16F4N4O2S
• Molecular Weight: 440.42 g/mol
• Exact Mass: 440.09
• IUPAC Name: N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide
• SMILES: C=C(F)/C=C\C(=C/CNC(=O)Cc1ccc(NC(=O)c2cscn2)nc1)C(F)(F)F
• InChI: InChI=1S/C19H16F4N4O2S/c1-12(20)2-4-14(19(21,22)23)6-7-24-17(28)8-13-3-5-16(25-9-13)27-18(29)15-10-30-11-26-15/h2-6,9-11H,1,7-8H2,(H,24,28)(H,25,27,29)/b4-2-,14-6+
• InChIKey: HWIGYWQNSQYYNU-RVOGSJTJSA-N
• XLogP: 3.98
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.42
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide (CID 90144342) is N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide is C=C(F)/C=C\C(=C/CNC(=O)Cc1ccc(NC(=O)c2cscn2)nc1)C(F)(F)F.

What is the InChIKey of N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide?

The InChIKey is HWIGYWQNSQYYNU-RVOGSJTJSA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c1-12(20)2-4-14(19(21,22)23)6-7-24-17(28)8-13-3-5-16(25-9-13)27-18(29)15-10-30-11-26-15/h2-6,9-11H,1,7-8H2,(H,24,28)(H,25,27,29)/b4-2-,14-6+.

What are the key properties of N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide?

N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[(2E,4Z)-6-fluoro-3-(trifluoromethyl)hepta-2,4,6-trienyl]amino]-2-oxoethyl]-2-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90144342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).