tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate

C28H29F3N6O3S — CID 166959550

IUPACtert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(-c2sc(NC(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C28H29F3N6O3S/c1-16-11-20(13-21(33-16)28(29,30)31)23-22(19-8-6-7-18(12-19)14-32)34-24(41-23)35-25(38)36-9-10-37(17(2)15-36)26(39)40-27(3,4)5/h6-8,11-13,17H,9-10,15H2,1-5H3,(H,34,35,38)
InChIKeyVCULCFGYKZOTSZ-UHFFFAOYSA-N
MW586.64 g/mol
LogP6.54
Rot. Bonds3

About tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 166959550) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
PubChem CID166959550
Molecular FormulaC28H29F3N6O3S
Molecular Weight586.64 g/mol
Exact Mass586.20
IUPAC Nametert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(-c2sc(NC(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C28H29F3N6O3S/c1-16-11-20(13-21(33-16)28(29,30)31)23-22(19-8-6-7-18(12-19)14-32)34-24(41-23)35-25(38)36-9-10-37(17(2)15-36)26(39)40-27(3,4)5/h6-8,11-13,17H,9-10,15H2,1-5H3,(H,34,35,38)
InChIKeyVCULCFGYKZOTSZ-UHFFFAOYSA-N
XLogP6.54
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate
CID 162688361
tert-butyl (2S,5S)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 162688445
tert-butyl (1S,4S)-5-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169002946
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
(3aS,6aR)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carboxamide
CID 162688125
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 169060197
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 166959531
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 162688234
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941
(3S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopiperazine-1-carboxamide
CID 162688220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (CID 166959550) is tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is Cc1cc(-c2sc(NC(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VCULCFGYKZOTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-16-11-20(13-21(33-16)28(29,30)31)23-22(19-8-6-7-18(12-19)14-32)34-24(41-23)35-25(38)36-9-10-37(17(2)15-36)26(39)40-27(3,4)5/h6-8,11-13,17H,9-10,15H2,1-5H3,(H,34,35,38).
What are the key properties of tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 586.64 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166959550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).