(1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one

C130H120Cl4N14O10S4 — CID 158832461

IUPAC(1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(=O)n(C)n(C)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-n3ccc4ccncc4c3=O)sc2c1-c1ccc(Cl)cc1.CNc1ccc2cc(-c3cc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c6ccc(Cl)cc6)c5s4)ccn3)ccc2n1
InChIInChI=1S/C36H33ClN4O2S.C35H31ClN4O2S.C30H30ClN3O3S.C29H26ClN3O3S/c1-20-17-29-34(32(22-7-11-26(37)12-8-22)31(20)33(21(2)42)43-36(3,4)5)44-35(41-29)25-15-16-39-28(19-25)24-9-13-27-23(18-24)10-14-30(38-6)40-27;1-19-16-28-33(31(21-6-10-25(36)11-7-21)30(19)32(20(2)41)42-35(3,4)5)43-34(40-28)24-14-15-38-27(18-24)23-8-12-26-22(17-23)9-13-29(37)39-26;1-16-14-22-27(38-28(32-22)19-10-13-21-23(15-19)33(6)34(7)29(21)36)25(18-8-11-20(31)12-9-18)24(16)26(17(2)35)37-30(3,4)5;1-16-14-22-26(37-28(32-22)33-13-11-18-10-12-31-15-21(18)27(33)35)24(19-6-8-20(30)9-7-19)23(16)25(17(2)34)36-29(3,4)5/h7-19,33H,1-6H3,(H,38,40);6-18,32H,1-5H3,(H2,37,39);8-15,26H,1-7H3;6-15,25H,1-5H3/t33-;32-;26-;25-/m1111/s1
InChIKeyIXFIJEDNOGGJOZ-LNZNAMNRSA-N
MW2308.56 g/mol
LogP33.22
Rot. Bonds23

About (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one

(1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one (PubChem CID 158832461) has the molecular formula C130H120Cl4N14O10S4 and a molecular weight of 2308.56 g/mol. Its IUPAC name is (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one
PubChem CID158832461
Molecular FormulaC130H120Cl4N14O10S4
Molecular Weight2308.56 g/mol
Exact Mass2304.69
IUPAC Name(1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(=O)n(C)n(C)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-n3ccc4ccncc4c3=O)sc2c1-c1ccc(Cl)cc1.CNc1ccc2cc(-c3cc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c6ccc(Cl)cc6)c5s4)ccn3)ccc2n1
InChIInChI=1S/C36H33ClN4O2S.C35H31ClN4O2S.C30H30ClN3O3S.C29H26ClN3O3S/c1-20-17-29-34(32(22-7-11-26(37)12-8-22)31(20)33(21(2)42)43-36(3,4)5)44-35(41-29)25-15-16-39-28(19-25)24-9-13-27-23(18-24)10-14-30(38-6)40-27;1-19-16-28-33(31(21-6-10-25(36)11-7-21)30(19)32(20(2)41)42-35(3,4)5)43-34(40-28)24-14-15-38-27(18-24)23-8-12-26-22(17-23)9-13-29(37)39-26;1-16-14-22-27(38-28(32-22)19-10-13-21-23(15-19)33(6)34(7)29(21)36)25(18-8-11-20(31)12-9-18)24(16)26(17(2)35)37-30(3,4)5;1-16-14-22-26(37-28(32-22)33-13-11-18-10-12-31-15-21(18)27(33)35)24(19-6-8-20(30)9-7-19)23(16)25(17(2)34)36-29(3,4)5/h7-19,33H,1-6H3,(H,38,40);6-18,32H,1-5H3,(H2,37,39);8-15,26H,1-7H3;6-15,25H,1-5H3/t33-;32-;26-;25-/m1111/s1
InChIKeyIXFIJEDNOGGJOZ-LNZNAMNRSA-N
XLogP33.22
TPSA308.19 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002308.56
LogP ≤ 533.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Analyze (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one?
The IUPAC name of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one (CID 158832461) is (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one.
What is the SMILES notation for (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one?
The canonical SMILES for (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(=O)n(C)n(C)c4c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5nc(N)ccc5c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-n3ccc4ccncc4c3=O)sc2c1-c1ccc(Cl)cc1.CNc1ccc2cc(-c3cc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c6ccc(Cl)cc6)c5s4)ccn3)ccc2n1.
What is the InChIKey of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one?
The InChIKey is IXFIJEDNOGGJOZ-LNZNAMNRSA-N. The full InChI is InChI=1S/C36H33ClN4O2S.C35H31ClN4O2S.C30H30ClN3O3S.C29H26ClN3O3S/c1-20-17-29-34(32(22-7-11-26(37)12-8-22)31(20)33(21(2)42)43-36(3,4)5)44-35(41-29)25-15-16-39-28(19-25)24-9-13-27-23(18-24)10-14-30(38-6)40-27;1-19-16-28-33(31(21-6-10-25(36)11-7-21)30(19)32(20(2)41)42-35(3,4)5)43-34(40-28)24-14-15-38-27(18-24)23-8-12-26-22(17-23)9-13-29(37)39-26;1-16-14-22-27(38-28(32-22)19-10-13-21-23(15-19)33(6)34(7)29(21)36)25(18-8-11-20(31)12-9-18)24(16)26(17(2)35)37-30(3,4)5;1-16-14-22-26(37-28(32-22)33-13-11-18-10-12-31-15-21(18)27(33)35)24(19-6-8-20(30)9-7-19)23(16)25(17(2)34)36-29(3,4)5/h7-19,33H,1-6H3,(H,38,40);6-18,32H,1-5H3,(H2,37,39);8-15,26H,1-7H3;6-15,25H,1-5H3/t33-;32-;26-;25-/m1111/s1.
What are the key properties of (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one?
(1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one has a molecular weight of 2308.56 g/mol, XLogP of 33.22, 23 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[2-(2-aminoquinolin-6-yl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[2-(methylamino)quinolin-6-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;6-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1,2-dimethylindazol-3-one;2-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2,7-naphthyridin-1-one is sourced from PubChem (CID 158832461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).