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

C14H12F3N3O2S2 — CID 139306520

IUPAC5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C14H12F3N3O2S2/c15-14(16,17)8(21)3-4-18-11(22)9-10(7-1-2-7)24-13(20-9)12-19-5-6-23-12/h5-7H,1-4H2,(H,18,22)
InChIKeyZKQNVRIBYSYRJK-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.40
Rot. Bonds6

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

5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide (PubChem CID 139306520) has the molecular formula C14H12F3N3O2S2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide
PubChem CID139306520
Molecular FormulaC14H12F3N3O2S2
Molecular Weight375.40 g/mol
Exact Mass375.03
IUPAC Name5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIInChI=1S/C14H12F3N3O2S2/c15-14(16,17)8(21)3-4-18-11(22)9-10(7-1-2-7)24-13(20-9)12-19-5-6-23-12/h5-7H,1-4H2,(H,18,22)
InChIKeyZKQNVRIBYSYRJK-UHFFFAOYSA-N
XLogP3.40
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide (CID 139306520) is 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide is O=C(NCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZKQNVRIBYSYRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S2/c15-14(16,17)8(21)3-4-18-11(22)9-10(7-1-2-7)24-13(20-9)12-19-5-6-23-12/h5-7H,1-4H2,(H,18,22).
What are the key properties of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 3.40, 6 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-(4,4,4-trifluoro-3-oxobutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139306520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).