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

C55H66N14O6S2 — CID 158042646

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C(N)=O)c4)nc4sccn34)n2)C1.CCO.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
InChIInChI=1S/C26H29N7O3S.C26H27N7O2S.C2H6O.CH4/c1-26(2,3)36-25(35)32-11-5-8-18(15-32)29-23-28-10-9-19(30-23)21-20(31-24-33(21)12-13-37-24)16-6-4-7-17(14-16)22(27)34;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;1-2-3;/h4,6-7,9-10,12-14,18H,5,8,11,15H2,1-3H3,(H2,27,34)(H,28,29,30);5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);3H,2H2,1H3;1H4/t18-;19-;;/m11../s1
InChIKeyFINNZNHOKVXFPV-LRXJJRAASA-N
MW1083.36 g/mol
LogP10.95
Rot. Bonds9

About 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

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 (PubChem CID 158042646) has the molecular formula C55H66N14O6S2 and a molecular weight of 1083.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158042646
Molecular FormulaC55H66N14O6S2
Molecular Weight1083.36 g/mol
Exact Mass1082.47
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C(N)=O)c4)nc4sccn34)n2)C1.CCO.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
InChIInChI=1S/C26H29N7O3S.C26H27N7O2S.C2H6O.CH4/c1-26(2,3)36-25(35)32-11-5-8-18(15-32)29-23-28-10-9-19(30-23)21-20(31-24-33(21)12-13-37-24)16-6-4-7-17(14-16)22(27)34;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;1-2-3;/h4,6-7,9-10,12-14,18H,5,8,11,15H2,1-3H3,(H2,27,34)(H,28,29,30);5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);3H,2H2,1H3;1H4/t18-;19-;;/m11../s1
InChIKeyFINNZNHOKVXFPV-LRXJJRAASA-N
XLogP10.95
TPSA236.98 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.36
LogP ≤ 510.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-fluoro-N-[3-[5-[2-[3-[[4-(3-methoxypropyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006565
(R)-3-{4-[6-(3-carbamoyl-phenyl)-imidazo[2,1-b]thiazol-5-yl]-pyrimidin-2-ylamino}-piperidine-1-carboxylic acid tert-butyl ester
CID 57590768
N-[3-[5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67005378
N-(2-morpholin-4-ylethyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005412
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005473
N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005579
N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005624
N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005627
N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005710
N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005778
N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67005976
N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 67006014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C(N)=O)c4)nc4sccn34)n2)C1.CCO.[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-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?
The InChIKey is FINNZNHOKVXFPV-LRXJJRAASA-N. The full InChI is InChI=1S/C26H29N7O3S.C26H27N7O2S.C2H6O.CH4/c1-26(2,3)36-25(35)32-11-5-8-18(15-32)29-23-28-10-9-19(30-23)21-20(31-24-33(21)12-13-37-24)16-6-4-7-17(14-16)22(27)34;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;1-2-3;/h4,6-7,9-10,12-14,18H,5,8,11,15H2,1-3H3,(H2,27,34)(H,28,29,30);5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);3H,2H2,1H3;1H4/t18-;19-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1083.36 g/mol, XLogP of 10.95, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158042646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).