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

C28H32N6O3S — CID 162688361

IUPACtert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(-c2sc(NC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C28H32N6O3S/c1-17-12-22(13-18(2)30-17)24-23(21-9-7-8-20(14-21)15-29)31-25(38-24)32-26(35)34-11-10-33(16-19(34)3)27(36)37-28(4,5)6/h7-9,12-14,19H,10-11,16H2,1-6H3,(H,31,32,35)/t19-/m1/s1
InChIKeyWVWOQUQLIYFSNC-LJQANCHMSA-N
MW532.67 g/mol
LogP5.83
Rot. Bonds3

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

tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 162688361) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate
PubChem CID162688361
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Nametert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(-c2sc(NC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C28H32N6O3S/c1-17-12-22(13-18(2)30-17)24-23(21-9-7-8-20(14-21)15-29)31-25(38-24)32-26(35)34-11-10-33(16-19(34)3)27(36)37-28(4,5)6/h7-9,12-14,19H,10-11,16H2,1-6H3,(H,31,32,35)/t19-/m1/s1
InChIKeyWVWOQUQLIYFSNC-LJQANCHMSA-N
XLogP5.83
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 4-[[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
CID 166959550
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
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
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 162688237
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
(1S,4S)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 162688343
(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
(2R,6R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 169002941
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-sulfamoylpiperazine-1-carboxamide
CID 162688189
(3R)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperazine-1-carboxamide
CID 162688260

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate is Cc1cc(-c2sc(NC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WVWOQUQLIYFSNC-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-17-12-22(13-18(2)30-17)24-23(21-9-7-8-20(14-21)15-29)31-25(38-24)32-26(35)34-11-10-33(16-19(34)3)27(36)37-28(4,5)6/h7-9,12-14,19H,10-11,16H2,1-6H3,(H,31,32,35)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 532.67 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]carbamoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 162688361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).