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

C64H67Cl4N17O7S4 — CID 160905473

IUPAC4-[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
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.Cn1cc[n+](C)c1Cl.Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.[Cl-]
InChIInChI=1S/C33H35ClN8O5S2.C26H24ClN7O2S2.C5H8ClN2.ClH/c1-33(2,3)47-32(44)36-19-27(43)37-23-7-4-6-21(18-23)28-29(42-16-17-48-31(42)40-28)26-13-14-35-30(39-26)38-24-8-5-15-41(20-24)49(45,46)25-11-9-22(34)10-12-25;27-18-6-8-21(9-7-18)38(35,36)33-12-2-5-20(16-33)30-25-29-11-10-22(31-25)24-23(17-3-1-4-19(28)15-17)32-26-34(24)13-14-37-26;1-7-3-4-8(2)5(7)6;/h4,6-7,9-14,16-18,24H,5,8,15,19-20H2,1-3H3,(H,36,44)(H,37,43)(H,35,38,39);1,3-4,6-11,13-15,20H,2,5,12,16,28H2,(H,29,30,31);3-4H,1-2H3;1H/q;;+1;/p-1/t24-;20-;;/m11../s1
InChIKeyCQYRHOOWPOPROT-LAAUGGHUSA-M
MW1456.43 g/mol
LogP8.43
Rot. Bonds15

About 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

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 (PubChem CID 160905473) has the molecular formula C64H67Cl4N17O7S4 and a molecular weight of 1456.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160905473
Molecular FormulaC64H67Cl4N17O7S4
Molecular Weight1456.43 g/mol
Exact Mass1453.30
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.Cn1cc[n+](C)c1Cl.Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.[Cl-]
InChIInChI=1S/C33H35ClN8O5S2.C26H24ClN7O2S2.C5H8ClN2.ClH/c1-33(2,3)47-32(44)36-19-27(43)37-23-7-4-6-21(18-23)28-29(42-16-17-48-31(42)40-28)26-13-14-35-30(39-26)38-24-8-5-15-41(20-24)49(45,46)25-11-9-22(34)10-12-25;27-18-6-8-21(9-7-18)38(35,36)33-12-2-5-20(16-33)30-25-29-11-10-22(31-25)24-23(17-3-1-4-19(28)15-17)32-26-34(24)13-14-37-26;1-7-3-4-8(2)5(7)6;/h4,6-7,9-14,16-18,24H,5,8,15,19-20H2,1-3H3,(H,36,44)(H,37,43)(H,35,38,39);1,3-4,6-11,13-15,20H,2,5,12,16,28H2,(H,29,30,31);3-4H,1-2H3;1H/q;;+1;/p-1/t24-;20-;;/m11../s1
InChIKeyCQYRHOOWPOPROT-LAAUGGHUSA-M
XLogP8.43
TPSA287.24 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.43
LogP ≤ 58.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-(3-{5-[2-({(3R)-1-[(4-chlorophenyl)sulfonyl]piperidin-3-yl}amino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)acetamide
CID 57463069
[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]azanium
CID 57590715
2-amino-N-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
CID 57590716
tert-butyl {2-[(3-{5-[2-({(3R)-1-[(4-chlorophenyl)sulfonyl]piperidin-3-yl}amino)-pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)amino]-2-oxoethyl}carbamate
CID 57590777
1-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-ethylurea
CID 57590811
[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]carbamic acid
CID 68796664
N-(3-{5-[2-({(3R)-1-[(4-chlorophenyl)sulfonyl]piperidin-3-yl}amino)-pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)glycinamide hydrochloride
CID 68799325
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]acetamide;hydrochloride
CID 68799326
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]acetamide
CID 68799327
tert-butyl-[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]carbamic acid
CID 69062004
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
3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N-methoxy-N-methylbenzamide;N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 157578384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.Cn1cc[n+](C)c1Cl.Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.[Cl-].
What is the InChIKey of 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?
The InChIKey is CQYRHOOWPOPROT-LAAUGGHUSA-M. The full InChI is InChI=1S/C33H35ClN8O5S2.C26H24ClN7O2S2.C5H8ClN2.ClH/c1-33(2,3)47-32(44)36-19-27(43)37-23-7-4-6-21(18-23)28-29(42-16-17-48-31(42)40-28)26-13-14-35-30(39-26)38-24-8-5-15-41(20-24)49(45,46)25-11-9-22(34)10-12-25;27-18-6-8-21(9-7-18)38(35,36)33-12-2-5-20(16-33)30-25-29-11-10-22(31-25)24-23(17-3-1-4-19(28)15-17)32-26-34(24)13-14-37-26;1-7-3-4-8(2)5(7)6;/h4,6-7,9-14,16-18,24H,5,8,15,19-20H2,1-3H3,(H,36,44)(H,37,43)(H,35,38,39);1,3-4,6-11,13-15,20H,2,5,12,16,28H2,(H,29,30,31);3-4H,1-2H3;1H/q;;+1;/p-1/t24-;20-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1456.43 g/mol, XLogP of 8.43, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160905473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).