tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate

C52H62Cl2F6N6O5S4 — CID 161189313

IUPACtert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)c(Cl)s2)CC1.COC(=O)Cc1cc(C)n(CC(=O)N2CCC(c3nc(-c4cc(SC(F)(F)F)cc(C(C)(C)C)c4)c(Cl)s3)CC2)n1
InChIInChI=1S/C28H32ClF3N4O3S2.C24H30ClF3N2O2S2/c1-16-10-20(14-23(38)39-5)34-36(16)15-22(37)35-8-6-17(7-9-35)26-33-24(25(29)40-26)18-11-19(27(2,3)4)13-21(12-18)41-28(30,31)32;1-22(2,3)16-11-15(12-17(13-16)34-24(26,27)28)18-19(25)33-20(29-18)14-7-9-30(10-8-14)21(31)32-23(4,5)6/h10-13,17H,6-9,14-15H2,1-5H3;11-14H,7-10H2,1-6H3
InChIKeyUTMQMCBMHUPKHA-UHFFFAOYSA-N
MW1164.27 g/mol
LogP15.49
Rot. Bonds10

About tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate

tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate (PubChem CID 161189313) has the molecular formula C52H62Cl2F6N6O5S4 and a molecular weight of 1164.27 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
PubChem CID161189313
Molecular FormulaC52H62Cl2F6N6O5S4
Molecular Weight1164.27 g/mol
Exact Mass1162.29
IUPAC Nametert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)c(Cl)s2)CC1.COC(=O)Cc1cc(C)n(CC(=O)N2CCC(c3nc(-c4cc(SC(F)(F)F)cc(C(C)(C)C)c4)c(Cl)s3)CC2)n1
InChIInChI=1S/C28H32ClF3N4O3S2.C24H30ClF3N2O2S2/c1-16-10-20(14-23(38)39-5)34-36(16)15-22(37)35-8-6-17(7-9-35)26-33-24(25(29)40-26)18-11-19(27(2,3)4)13-21(12-18)41-28(30,31)32;1-22(2,3)16-11-15(12-17(13-16)34-24(26,27)28)18-19(25)33-20(29-18)14-7-9-30(10-8-14)21(31)32-23(4,5)6/h10-13,17H,6-9,14-15H2,1-5H3;11-14H,7-10H2,1-6H3
InChIKeyUTMQMCBMHUPKHA-UHFFFAOYSA-N
XLogP15.49
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.27
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 3-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]propanoate
CID 158750047
acetylene;ethane;methyl (3E)-3-[[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]butanoate
CID 143478226
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
CID 158266449
potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
CID 23672362
methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
CID 59571478
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate
CID 158526263
2-[1-[2-[4-[5-chloro-4-(2,6-ditert-butylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetic acid
CID 16747503
3-[2-[4-[5-bromo-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 16747438
1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 158454674
tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 158058383
2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
CID 143478129
1-[4-[4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone
CID 143478143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
The IUPAC name of tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate (CID 161189313) is tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate.
What is the SMILES notation for tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
The canonical SMILES for tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)c(Cl)s2)CC1.COC(=O)Cc1cc(C)n(CC(=O)N2CCC(c3nc(-c4cc(SC(F)(F)F)cc(C(C)(C)C)c4)c(Cl)s3)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
The InChIKey is UTMQMCBMHUPKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O3S2.C24H30ClF3N2O2S2/c1-16-10-20(14-23(38)39-5)34-36(16)15-22(37)35-8-6-17(7-9-35)26-33-24(25(29)40-26)18-11-19(27(2,3)4)13-21(12-18)41-28(30,31)32;1-22(2,3)16-11-15(12-17(13-16)34-24(26,27)28)18-19(25)33-20(29-18)14-7-9-30(10-8-14)21(31)32-23(4,5)6/h10-13,17H,6-9,14-15H2,1-5H3;11-14H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate has a molecular weight of 1164.27 g/mol, XLogP of 15.49, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate is sourced from PubChem (CID 161189313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).