5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide

C17H18F3N3O2S2 — CID 126582907

IUPAC5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C17H18F3N3O2S2/c18-17(19,20)11(24)4-2-1-3-7-21-14(25)12-13(10-5-6-10)27-16(23-12)15-22-8-9-26-15/h8-10H,1-7H2,(H,21,25)
InChIKeyWCRZTBRZXCWGKV-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.57
Rot. Bonds9

About 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide (PubChem CID 126582907) has the molecular formula C17H18F3N3O2S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide
PubChem CID126582907
Molecular FormulaC17H18F3N3O2S2
Molecular Weight417.48 g/mol
Exact Mass417.08
IUPAC Name5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C17H18F3N3O2S2/c18-17(19,20)11(24)4-2-1-3-7-21-14(25)12-13(10-5-6-10)27-16(23-12)15-22-8-9-26-15/h8-10H,1-7H2,(H,21,25)
InChIKeyWCRZTBRZXCWGKV-UHFFFAOYSA-N
XLogP4.57
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.57
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-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide (CID 126582907) is 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide is O=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WCRZTBRZXCWGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S2/c18-17(19,20)11(24)4-2-1-3-7-21-14(25)12-13(10-5-6-10)27-16(23-12)15-22-8-9-26-15/h8-10H,1-7H2,(H,21,25).
What are the key properties of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126582907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).