N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide

C36H41F3N12O2S — CID 15433143

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc3c2ncn3CC(=O)N2CCNCC2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C36H41F3N12O2S/c37-36(38,39)26-5-3-4-25(20-26)21-46-14-18-50(19-15-46)34-44-32(31-33(45-34)51(24-41-31)23-30(53)48-10-8-40-9-11-48)49-16-12-47(13-17-49)22-29(52)43-35-42-27-6-1-2-7-28(27)54-35/h1-7,20,24,40H,8-19,21-23H2,(H,42,43,52)
InChIKeyXCOHJTJSCAHQLO-UHFFFAOYSA-N
MW762.87 g/mol
LogP2.97
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide (PubChem CID 15433143) has the molecular formula C36H41F3N12O2S and a molecular weight of 762.87 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide
PubChem CID15433143
Molecular FormulaC36H41F3N12O2S
Molecular Weight762.87 g/mol
Exact Mass762.31
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc3c2ncn3CC(=O)N2CCNCC2)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C36H41F3N12O2S/c37-36(38,39)26-5-3-4-25(20-26)21-46-14-18-50(19-15-46)34-44-32(31-33(45-34)51(24-41-31)23-30(53)48-10-8-40-9-11-48)49-16-12-47(13-17-49)22-29(52)43-35-42-27-6-1-2-7-28(27)54-35/h1-7,20,24,40H,8-19,21-23H2,(H,42,43,52)
InChIKeyXCOHJTJSCAHQLO-UHFFFAOYSA-N
XLogP2.97
TPSA130.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[3-[12-methyl-8-(2,2,2-trifluoroethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
CID 53322492
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one
CID 134612190
2-[4-[[1,3-benzothiazol-2-yl(pyrimidin-2-yl)amino]methyl]triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 118726290
N-(1,3-benzothiazol-2-yl)-2-[4-[4,6-bis(3,5-dimethylpiperidin-1-yl)-1,3,5-triazin-2-yl]anilino]acetamide
CID 76312640
2-[4-[4,6-bis(3,5-dimethylpiperidin-1-yl)-1,3,5-triazin-2-yl]anilino]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 76330750
2-[[2-amino-9-(benzenesulfonyl)purin-6-yl]amino]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]acetamide
CID 76333843
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419719
N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
CID 19785344
1-[4-[2-[6-Amino-8-[(6-fluoro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 57850452
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
CID 58709860
N-[1-[2-fluoro-5-[12-methyl-8-(2-piperidin-1-ylethylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
CID 58801589
1-[4-[2-[3,5-Bis(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]-2-(2-methylimidazo[4,5-c]pyridin-1-yl)ethanone
CID 59571489

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide (CID 15433143) is N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc3c2ncn3CC(=O)N2CCNCC2)CC1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide?
The InChIKey is XCOHJTJSCAHQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N12O2S/c37-36(38,39)26-5-3-4-25(20-26)21-46-14-18-50(19-15-46)34-44-32(31-33(45-34)51(24-41-31)23-30(53)48-10-8-40-9-11-48)49-16-12-47(13-17-49)22-29(52)43-35-42-27-6-1-2-7-28(27)54-35/h1-7,20,24,40H,8-19,21-23H2,(H,42,43,52).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide has a molecular weight of 762.87 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-[9-(2-oxo-2-piperazin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purin-6-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 15433143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).