5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C20H19F3N4OS2 — CID 15602938

IUPAC5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCS(=O)c1nccc(-c2sc(N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H19F3N4OS2/c1-30(28)18-24-9-8-15(25-18)17-16(13-6-5-7-14(12-13)20(21,22)23)26-19(29-17)27-10-3-2-4-11-27/h5-9,12H,2-4,10-11H2,1H3
InChIKeyUKRHKIPIHDPYOW-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.01
Rot. Bonds4

About 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 15602938) has the molecular formula C20H19F3N4OS2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID15602938
Molecular FormulaC20H19F3N4OS2
Molecular Weight452.53 g/mol
Exact Mass452.10
IUPAC Name5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCS(=O)c1nccc(-c2sc(N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H19F3N4OS2/c1-30(28)18-24-9-8-15(25-18)17-16(13-6-5-7-14(12-13)20(21,22)23)26-19(29-17)27-10-3-2-4-11-27/h5-9,12H,2-4,10-11H2,1H3
InChIKeyUKRHKIPIHDPYOW-UHFFFAOYSA-N
XLogP5.01
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 15604008
N-cyclopentyl-4-[2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91463737
4-(3-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-2-piperidin-1-yl-1,3-thiazole
CID 15603904
4-(3-chlorophenyl)-5-(2-methylpyrimidin-4-yl)-2-piperidin-1-yl-1,3-thiazole
CID 143376763
N-cyclohexyl-4-[4-(3-fluorophenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91274271
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 58575800
2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 70853794
2,6-difluoro-N-[2-fluoro-5-[5-[2-(2-methylsulfanylethylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 143891496
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377202
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082145
1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 160511493

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 15602938) is 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is CS(=O)c1nccc(-c2sc(N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is UKRHKIPIHDPYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS2/c1-30(28)18-24-9-8-15(25-18)17-16(13-6-5-7-14(12-13)20(21,22)23)26-19(29-17)27-10-3-2-4-11-27/h5-9,12H,2-4,10-11H2,1H3.
What are the key properties of 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 452.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfinylpyrimidin-4-yl)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 15602938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).