1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid

C57H79BrF3N12O6PS3 — CID 159474391

IUPAC1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid
SMILESC.CCN(CC)c1ccc(C(=O)CBr)cc1.CCN(CC)c1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2N)cc1.CCSC(N)=NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1.O=C(O)C(F)(F)F.P
InChIInChI=1S/C26H32N6O2S.C16H23N5OS2.C12H16BrNO.C2HF3O2.CH4.H3P/c1-4-30(5-2)21-10-6-19(7-11-21)23(34)24-25(27)29-26(35-24)28-20-8-12-22(13-9-20)32-16-14-31(15-17-32)18(3)33;1-3-24-15(17)19-16(23)18-13-4-6-14(7-5-13)21-10-8-20(9-11-21)12(2)22;1-3-14(4-2)11-7-5-10(6-8-11)12(15)9-13;3-2(4,5)1(6)7;;/h6-13H,4-5,14-17,27H2,1-3H3,(H,28,29);4-7H,3,8-11H2,1-2H3,(H3,17,18,19,23);5-8H,3-4,9H2,1-2H3;(H,6,7);1H4;1H3
InChIKeyZSXMSAJLSIUPIY-UHFFFAOYSA-N
MW1292.41 g/mol
LogP10.77
Rot. Bonds16

About 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid

1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid (PubChem CID 159474391) has the molecular formula C57H79BrF3N12O6PS3 and a molecular weight of 1292.41 g/mol. Its IUPAC name is 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid
PubChem CID159474391
Molecular FormulaC57H79BrF3N12O6PS3
Molecular Weight1292.41 g/mol
Exact Mass1290.43
IUPAC Name1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid
SMILESC.CCN(CC)c1ccc(C(=O)CBr)cc1.CCN(CC)c1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2N)cc1.CCSC(N)=NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1.O=C(O)C(F)(F)F.P
InChIInChI=1S/C26H32N6O2S.C16H23N5OS2.C12H16BrNO.C2HF3O2.CH4.H3P/c1-4-30(5-2)21-10-6-19(7-11-21)23(34)24-25(27)29-26(35-24)28-20-8-12-22(13-9-20)32-16-14-31(15-17-32)18(3)33;1-3-24-15(17)19-16(23)18-13-4-6-14(7-5-13)21-10-8-20(9-11-21)12(2)22;1-3-14(4-2)11-7-5-10(6-8-11)12(15)9-13;3-2(4,5)1(6)7;;/h6-13H,4-5,14-17,27H2,1-3H3,(H,28,29);4-7H,3,8-11H2,1-2H3,(H3,17,18,19,23);5-8H,3-4,9H2,1-2H3;(H,6,7);1H4;1H3
InChIKeyZSXMSAJLSIUPIY-UHFFFAOYSA-N
XLogP10.77
TPSA226.37 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.41
LogP ≤ 510.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(piperidin-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 22730994
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-piperidin-1-ylpropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 22731082
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2R)-1-piperidin-1-ylpropan-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 88041109
1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane;2,2,2-trifluoroacetic acid
CID 157309377
2-[[[4-[[4-Amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 22731048
1-[4-[4-[[4-Amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 21958952
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 22731076
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 157075108
[4-amino-2-[4-[4-(3-hydroxypropyl)-4-methylpiperazin-4-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 157294564
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone;2-bromo-1-(3,4-difluorophenyl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 157386445
[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
CID 157395795
[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone;2-bromo-1-(3,5-difluorophenyl)ethanone;ethyl N'-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane;hydrobromide
CID 157748212

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid (CID 159474391) is 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid is C.CCN(CC)c1ccc(C(=O)CBr)cc1.CCN(CC)c1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2N)cc1.CCSC(N)=NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1.O=C(O)C(F)(F)F.P.
What is the InChIKey of 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid?
The InChIKey is ZSXMSAJLSIUPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S.C16H23N5OS2.C12H16BrNO.C2HF3O2.CH4.H3P/c1-4-30(5-2)21-10-6-19(7-11-21)23(34)24-25(27)29-26(35-24)28-20-8-12-22(13-9-20)32-16-14-31(15-17-32)18(3)33;1-3-24-15(17)19-16(23)18-13-4-6-14(7-5-13)21-10-8-20(9-11-21)12(2)22;1-3-14(4-2)11-7-5-10(6-8-11)12(15)9-13;3-2(4,5)1(6)7;;/h6-13H,4-5,14-17,27H2,1-3H3,(H,28,29);4-7H,3,8-11H2,1-2H3,(H3,17,18,19,23);5-8H,3-4,9H2,1-2H3;(H,6,7);1H4;1H3.
What are the key properties of 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid?
1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid has a molecular weight of 1292.41 g/mol, XLogP of 10.77, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-amino-5-[4-(diethylamino)benzoyl]-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone;2-bromo-1-[4-(diethylamino)phenyl]ethanone;ethyl N'-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;methane;phosphane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159474391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).