tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C54H57N15O5S2 — CID 158311864

IUPACtert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(-c2cccc(-c3nc4sccn4c3-c3ccnc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)no1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
InChIInChI=1S/C28H30N8O3S.C26H27N7O2S/c1-17-30-24(34-39-17)19-8-5-7-18(15-19)22-23(36-13-14-40-26(36)33-22)21-10-11-29-25(32-21)31-20-9-6-12-35(16-20)27(37)38-28(2,3)4;1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4/h5,7-8,10-11,13-15,20H,6,9,12,16H2,1-4H3,(H,29,31,32);5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30)/t20-;19-/m11/s1
InChIKeyGNTUFEMBHHIULC-FBZVSCGNSA-N
MW1060.28 g/mol
LogP11.57
Rot. Bonds9

About tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 158311864) has the molecular formula C54H57N15O5S2 and a molecular weight of 1060.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID158311864
Molecular FormulaC54H57N15O5S2
Molecular Weight1060.28 g/mol
Exact Mass1059.41
IUPAC Nametert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(-c2cccc(-c3nc4sccn4c3-c3ccnc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)no1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
InChIInChI=1S/C28H30N8O3S.C26H27N7O2S/c1-17-30-24(34-39-17)19-8-5-7-18(15-19)22-23(36-13-14-40-26(36)33-22)21-10-11-29-25(32-21)31-20-9-6-12-35(16-20)27(37)38-28(2,3)4;1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4/h5,7-8,10-11,13-15,20H,6,9,12,16H2,1-4H3,(H,29,31,32);5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30)/t20-;19-/m11/s1
InChIKeyGNTUFEMBHHIULC-FBZVSCGNSA-N
XLogP11.57
TPSA212.58 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.28
LogP ≤ 511.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

4-{6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl}-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 57463080
(R)-3-(4-{6-[3-(5-Methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-imidazo[2,1-b]thiazol-5-yl}-pyrimidin-2-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 57590729
Tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 68797670
4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 76547570
Tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;6-(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)imidazo[2,1-b][1,3]thiazole;methane
CID 157487831
tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethanol;methane
CID 158042646
tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride
CID 158719090
bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide
CID 158998846
tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride
CID 159392297
tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride
CID 159484528
azane;tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 160335674
4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine;tert-butyl N-[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamate;2-chloro-1,3-dimethylimidazol-1-ium;chloride
CID 160905473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 158311864) is tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(-c2cccc(-c3nc4sccn4c3-c3ccnc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)no1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GNTUFEMBHHIULC-FBZVSCGNSA-N. The full InChI is InChI=1S/C28H30N8O3S.C26H27N7O2S/c1-17-30-24(34-39-17)19-8-5-7-18(15-19)22-23(36-13-14-40-26(36)33-22)21-10-11-29-25(32-21)31-20-9-6-12-35(16-20)27(37)38-28(2,3)4;1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4/h5,7-8,10-11,13-15,20H,6,9,12,16H2,1-4H3,(H,29,31,32);5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30)/t20-;19-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 1060.28 g/mol, XLogP of 11.57, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158311864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).