5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole

C17H18F3N5S2 — CID 139358272

IUPAC5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
SMILESCSCC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H18F3N5S2/c1-26-10-11-3-2-6-24(8-11)14-4-5-21-15(23-14)12-7-22-16-25(12)9-13(27-16)17(18,19)20/h4-5,7,9,11H,2-3,6,8,10H2,1H3
InChIKeyHKAXQPQYLLUEIR-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.45
Rot. Bonds4

About 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole

5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 139358272) has the molecular formula C17H18F3N5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
PubChem CID139358272
Molecular FormulaC17H18F3N5S2
Molecular Weight413.49 g/mol
Exact Mass413.10
IUPAC Name5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
SMILESCSCC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H18F3N5S2/c1-26-10-11-3-2-6-24(8-11)14-4-5-21-15(23-14)12-7-22-16-25(12)9-13(27-16)17(18,19)20/h4-5,7,9,11H,2-3,6,8,10H2,1H3
InChIKeyHKAXQPQYLLUEIR-UHFFFAOYSA-N
XLogP4.45
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(Pyrimidin-2-ylsulfanylmethyl)imidazo[2,1-b][1,3]thiazole
CID 4447936
6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine
CID 70755095
N-[[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343299
(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139343336
2-(Difluoromethyl)-5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole
CID 139343758
5-[4-[3-(Methylsulfinylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139343760
3-[4-[3-(Methylsulfanylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343812
5-(4-Methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139343883
2-[1-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1,3-thiazole
CID 139357771
(Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
CID 139358356
N-[[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139358359
Dimethyl-oxo-[1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]imino-lambda6-sulfane
CID 139358363

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole (CID 139358272) is 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole is CSCC1CCCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is HKAXQPQYLLUEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S2/c1-26-10-11-3-2-6-24(8-11)14-4-5-21-15(23-14)12-7-22-16-25(12)9-13(27-16)17(18,19)20/h4-5,7,9,11H,2-3,6,8,10H2,1H3.
What are the key properties of 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole?
5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 413.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 139358272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).