1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide

C96H100Cl4N18O7S4 — CID 167697943

IUPAC1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCN(CCNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCn4ccnc4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCCOc4ccccc4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C25H30ClN5O2S.C25H25ClN4O2S.C24H23ClN4O2S.C22H22ClN5OS/c1-17(32)31-12-10-30(11-13-31)9-8-28-16-24-21(26)15-23(34-24)22(33)5-3-18-2-4-20-19(14-18)6-7-29-25(20)27;26-21-14-22(33-23(21)16-28-10-4-12-32-19-5-2-1-3-6-19)25(31)30-15-17-7-8-20-18(13-17)9-11-29-24(20)27;25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26;23-18-12-20(30-21(18)13-25-7-9-28-10-8-26-14-28)19(29)4-2-15-1-3-17-16(11-15)5-6-27-22(17)24/h2,4,6-7,14-15,28H,3,5,8-13,16H2,1H3,(H2,27,29);1-3,5-9,11,13-14,28H,4,10,12,15-16H2,(H2,27,29)(H,30,31);1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30);1,3,5-6,8,10-12,14,25H,2,4,7,9,13H2,(H2,24,27)
InChIKeyXYGGYBICXFFHMO-UHFFFAOYSA-N
MW1888.05 g/mol
LogP17.59
Rot. Bonds37

About 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide

1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide (PubChem CID 167697943) has the molecular formula C96H100Cl4N18O7S4 and a molecular weight of 1888.05 g/mol. Its IUPAC name is 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
PubChem CID167697943
Molecular FormulaC96H100Cl4N18O7S4
Molecular Weight1888.05 g/mol
Exact Mass1884.57
IUPAC Name1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCN(CCNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCn4ccnc4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCCOc4ccccc4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C25H30ClN5O2S.C25H25ClN4O2S.C24H23ClN4O2S.C22H22ClN5OS/c1-17(32)31-12-10-30(11-13-31)9-8-28-16-24-21(26)15-23(34-24)22(33)5-3-18-2-4-20-19(14-18)6-7-29-25(20)27;26-21-14-22(33-23(21)16-28-10-4-12-32-19-5-2-1-3-6-19)25(31)30-15-17-7-8-20-18(13-17)9-11-29-24(20)27;25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26;23-18-12-20(30-21(18)13-25-7-9-28-10-8-26-14-28)19(29)4-2-15-1-3-17-16(11-15)5-6-27-22(17)24/h2,4,6-7,14-15,28H,3,5,8-13,16H2,1H3,(H2,27,29);1-3,5-9,11,13-14,28H,4,10,12,15-16H2,(H2,27,29)(H,30,31);1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30);1,3,5-6,8,10-12,14,25H,2,4,7,9,13H2,(H2,24,27)
InChIKeyXYGGYBICXFFHMO-UHFFFAOYSA-N
XLogP17.59
TPSA355.93 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.05
LogP ≤ 517.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

2-chloro-4-methylpyridine;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;5-methyl-2-piperidin-1-ylpyridine;5-methylpyridin-2-amine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline
CID 159433342
6-(2-Chloro-4-cyclopenta-1,4-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 160012202
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 160570708
6-(2-chlorophenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one;6-(3-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;6-(4-methylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;6-(4-phenylphenyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;bis(6-phenyl-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one)
CID 160655741
6-(2-chloro-4-cyclopenta-1,4-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1H-inden-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrrol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 161891958
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrazin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 162100805
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one
CID 167535069
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
CID 167557209
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
CID 167567463
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-(diethylamino)propoxymethyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-morpholin-4-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-piperidin-1-ylpropoxymethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3-pyridin-4-ylpropoxymethyl)thiophene-2-carboxamide
CID 167589921
3-(1-aminoisoquinolin-6-yl)-1-[5-[(1-benzylpiperidin-4-yl)methoxymethyl]-4-chlorothiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-3-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyridin-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(pyrimidin-5-ylmethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
CID 167594475
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-imidazol-1-ylethylamino)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-(2-phenoxyethylamino)-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-(3-phenoxypropylamino)pyridine-3-carboxamide
CID 167609089

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
The IUPAC name of 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide (CID 167697943) is 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
The canonical SMILES for 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide is CC(=O)N1CCN(CCNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCn4ccnc4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCCOc4ccccc4)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12.
What is the InChIKey of 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
The InChIKey is XYGGYBICXFFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S.C25H25ClN4O2S.C24H23ClN4O2S.C22H22ClN5OS/c1-17(32)31-12-10-30(11-13-31)9-8-28-16-24-21(26)15-23(34-24)22(33)5-3-18-2-4-20-19(14-18)6-7-29-25(20)27;26-21-14-22(33-23(21)16-28-10-4-12-32-19-5-2-1-3-6-19)25(31)30-15-17-7-8-20-18(13-17)9-11-29-24(20)27;25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26;23-18-12-20(30-21(18)13-25-7-9-28-10-8-26-14-28)19(29)4-2-15-1-3-17-16(11-15)5-6-27-22(17)24/h2,4,6-7,14-15,28H,3,5,8-13,16H2,1H3,(H2,27,29);1-3,5-9,11,13-14,28H,4,10,12,15-16H2,(H2,27,29)(H,30,31);1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30);1,3,5-6,8,10-12,14,25H,2,4,7,9,13H2,(H2,24,27).
What are the key properties of 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide?
1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide has a molecular weight of 1888.05 g/mol, XLogP of 17.59, 37 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 167697943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).