tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

C24H26F3N5O2S2 — CID 15604361

IUPACtert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCSc1nccc(-c2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H26F3N5O2S2/c1-23(2,3)34-22(33)32-12-10-31(11-13-32)21-30-18(15-6-5-7-16(14-15)24(25,26)27)19(36-21)17-8-9-28-20(29-17)35-4/h5-9,14H,10-13H2,1-4H3
InChIKeyDHDZCBGSMHZNKF-UHFFFAOYSA-N
MW537.63 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 15604361) has the molecular formula C24H26F3N5O2S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID15604361
Molecular FormulaC24H26F3N5O2S2
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC Nametert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCSc1nccc(-c2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H26F3N5O2S2/c1-23(2,3)34-22(33)32-12-10-31(11-13-32)21-30-18(15-6-5-7-16(14-15)24(25,26)27)19(36-21)17-8-9-28-20(29-17)35-4/h5-9,14H,10-13H2,1-4H3
InChIKeyDHDZCBGSMHZNKF-UHFFFAOYSA-N
XLogP6.06
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 145979057
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164629118
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
2-amino-N-methyl-N-[[3-[2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)pyrimidin-5-yl]phenyl]methyl]acetamide
CID 68107228
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 155514122
Ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155530335
1-[4-(Pyrimidin-2-yl)piperazin-1-yl]-2-(2-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4-yl)ethan-1-one
CID 27377789
2-[[3-[5-Methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 45166133
Tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate
CID 53319367
1,1-Dimethylethyl 4-[5-(2-amino-4-pyrimidinyl)-4-(3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidinecarboxylate
CID 57990080
1-(4-(2-(4-Fluorophenyl)propan-2-yl)thiazol-2-yl)-3-((2-(piperazin-1-yl)pyrimidin-5-yl)methyl)urea
CID 171407386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 15604361) is tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is CSc1nccc(-c2sc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is DHDZCBGSMHZNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S2/c1-23(2,3)34-22(33)32-12-10-31(11-13-32)21-30-18(15-6-5-7-16(14-15)24(25,26)27)19(36-21)17-8-9-28-20(29-17)35-4/h5-9,14H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 537.63 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 15604361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).