5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

C17H20F3N3O2S2 — CID 126582841

IUPAC5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIInChI=1S/C17H20F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10H,3-6,9H2,1-2H3,(H,21,25)
InChIKeyAZLBBFOVLFWKTC-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.50
Rot. Bonds9

About 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 126582841) has the molecular formula C17H20F3N3O2S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
PubChem CID126582841
Molecular FormulaC17H20F3N3O2S2
Molecular Weight419.49 g/mol
Exact Mass419.09
IUPAC Name5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIInChI=1S/C17H20F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10H,3-6,9H2,1-2H3,(H,21,25)
InChIKeyAZLBBFOVLFWKTC-UHFFFAOYSA-N
XLogP4.50
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (CID 126582841) is 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F.
What is the InChIKey of 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is AZLBBFOVLFWKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10H,3-6,9H2,1-2H3,(H,21,25).
What are the key properties of 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).