ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C23H23F3N4O2S2 — CID 15603684

IUPACethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(SC)n3)s2)CC1
InChIInChI=1S/C23H23F3N4O2S2/c1-3-32-22(31)30-11-8-14(9-12-30)20-29-18(15-5-4-6-16(13-15)23(24,25)26)19(34-20)17-7-10-27-21(28-17)33-2/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3
InChIKeyGKCYXRAIQCRGFT-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.34
Rot. Bonds5

About ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 15603684) has the molecular formula C23H23F3N4O2S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID15603684
Molecular FormulaC23H23F3N4O2S2
Molecular Weight508.59 g/mol
Exact Mass508.12
IUPAC Nameethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(SC)n3)s2)CC1
InChIInChI=1S/C23H23F3N4O2S2/c1-3-32-22(31)30-11-8-14(9-12-30)20-29-18(15-5-4-6-16(13-15)23(24,25)26)19(34-20)17-7-10-27-21(28-17)33-2/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3
InChIKeyGKCYXRAIQCRGFT-UHFFFAOYSA-N
XLogP6.34
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperazine-1-carboxylic acid ethyl ester
CID 44392000
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea
CID 58938081
3-[4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 162757573
1-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24792102
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 143376446
4-[4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 145979057
4-[2-(1-Methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 145979653
4-(4-Fluorophenyl)-2-(1-methylpyrrolidin-3-yl)-5-pyrimidin-4-yl-1,3-thiazole
CID 145992139
N-(2-ethoxypyrimidin-4-yl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 155538871
4-[4-(4-Fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 69579679
US8759366, tert-butyl 3-hydroxy-3-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]azetidine-1-carboxylate
CID 67258591
US8759366, 4-{[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]carbonyl}piperazin-2-one
CID 67429568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 15603684) is ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccnc(SC)n3)s2)CC1.
What is the InChIKey of ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is GKCYXRAIQCRGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S2/c1-3-32-22(31)30-11-8-14(9-12-30)20-29-18(15-5-4-6-16(13-15)23(24,25)26)19(34-20)17-7-10-27-21(28-17)33-2/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15603684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).