5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole

C19H25F3N2S2 — CID 137470894

IUPAC5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1sc(C(F)(F)F)nc1CCC(C)(C)c1cnc(C2CC2)s1
InChIInChI=1S/C19H25F3N2S2/c1-17(2,3)14-12(24-16(26-14)19(20,21)22)8-9-18(4,5)13-10-23-15(25-13)11-6-7-11/h10-11H,6-9H2,1-5H3
InChIKeyHFGASSJYFJFBIE-UHFFFAOYSA-N
MW402.55 g/mol
LogP6.70
Rot. Bonds5

About 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole

5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 137470894) has the molecular formula C19H25F3N2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole
PubChem CID137470894
Molecular FormulaC19H25F3N2S2
Molecular Weight402.55 g/mol
Exact Mass402.14
IUPAC Name5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1sc(C(F)(F)F)nc1CCC(C)(C)c1cnc(C2CC2)s1
InChIInChI=1S/C19H25F3N2S2/c1-17(2,3)14-12(24-16(26-14)19(20,21)22)8-9-18(4,5)13-10-23-15(25-13)11-6-7-11/h10-11H,6-9H2,1-5H3
InChIKeyHFGASSJYFJFBIE-UHFFFAOYSA-N
XLogP6.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole (CID 137470894) is 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole is CC(C)(C)c1sc(C(F)(F)F)nc1CCC(C)(C)c1cnc(C2CC2)s1.
What is the InChIKey of 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is HFGASSJYFJFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2S2/c1-17(2,3)14-12(24-16(26-14)19(20,21)22)8-9-18(4,5)13-10-23-15(25-13)11-6-7-11/h10-11H,6-9H2,1-5H3.
What are the key properties of 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole?
5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 402.55 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[3-(2-cyclopropyl-1,3-thiazol-5-yl)-3-methylbutyl]-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 137470894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).