(1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C171H176Cl5N21O13S5 — CID 158673031

IUPAC(1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)[nH]c(=O)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)c(=O)n(C)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-n4ccc5ccccc5c4=O)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCC(CC)N1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
InChIInChI=1S/C35H33ClN4O3S.C35H30ClN3O3S.C34H42ClN5O2S.C34H31ClN4O3S.C33H40ClN5O2S/c1-19-16-27-32(30(21-8-11-24(36)12-9-21)29(19)31(20(2)41)43-35(3,4)5)44-33(38-27)23-14-15-37-26(18-23)22-10-13-28-25(17-22)34(42)40(7)39(28)6;1-20-18-27-32(30(23-10-12-25(36)13-11-23)29(20)31(21(2)40)42-35(3,4)5)43-33(38-27)24-14-16-37-28(19-24)39-17-15-22-8-6-7-9-26(22)34(39)41;1-8-25(9-2)39-16-18-40(19-17-39)33-36-15-14-26(38-33)32-37-27-20-21(3)28(30(22(4)41)42-34(5,6)7)29(31(27)43-32)23-10-12-24(35)13-11-23;1-18-15-26-31(29(20-7-10-23(35)11-8-20)28(18)30(19(2)40)42-34(3,4)5)43-32(37-26)22-13-14-36-24(17-22)21-9-12-27-25(16-21)38-33(41)39(27)6;1-20-19-25-29(27(22-9-11-23(34)12-10-22)26(20)28(21(2)40)41-33(6,7)8)42-30(36-25)24-13-14-35-31(37-24)38-15-17-39(18-16-38)32(3,4)5/h8-18,31H,1-7H3;6-19,31H,1-5H3;10-15,20,25,30H,8-9,16-19H2,1-7H3;7-17,30H,1-6H3,(H,38,41);9-14,19,28H,15-18H2,1-8H3/t2*31-;2*30-;28-/m11111/s1
InChIKeyIEEIUWTVUHRLTB-MUKDUIBASA-N
MW3071.02 g/mol
LogP41.19
Rot. Bonds33

About (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158673031) has the molecular formula C171H176Cl5N21O13S5 and a molecular weight of 3071.02 g/mol. Its IUPAC name is (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID158673031
Molecular FormulaC171H176Cl5N21O13S5
Molecular Weight3071.02 g/mol
Exact Mass3066.08
IUPAC Name(1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)[nH]c(=O)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)c(=O)n(C)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-n4ccc5ccccc5c4=O)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCC(CC)N1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1
InChIInChI=1S/C35H33ClN4O3S.C35H30ClN3O3S.C34H42ClN5O2S.C34H31ClN4O3S.C33H40ClN5O2S/c1-19-16-27-32(30(21-8-11-24(36)12-9-21)29(19)31(20(2)41)43-35(3,4)5)44-33(38-27)23-14-15-37-26(18-23)22-10-13-28-25(17-22)34(42)40(7)39(28)6;1-20-18-27-32(30(23-10-12-25(36)13-11-23)29(20)31(21(2)40)42-35(3,4)5)43-33(38-27)24-14-16-37-28(19-24)39-17-15-22-8-6-7-9-26(22)34(39)41;1-8-25(9-2)39-16-18-40(19-17-39)33-36-15-14-26(38-33)32-37-27-20-21(3)28(30(22(4)41)42-34(5,6)7)29(31(27)43-32)23-10-12-24(35)13-11-23;1-18-15-26-31(29(20-7-10-23(35)11-8-20)28(18)30(19(2)40)42-34(3,4)5)43-32(37-26)22-13-14-36-24(17-22)21-9-12-27-25(16-21)38-33(41)39(27)6;1-20-19-25-29(27(22-9-11-23(34)12-10-22)26(20)28(21(2)40)41-33(6,7)8)42-30(36-25)24-13-14-35-31(37-24)38-15-17-39(18-16-38)32(3,4)5/h8-18,31H,1-7H3;6-19,31H,1-5H3;10-15,20,25,30H,8-9,16-19H2,1-7H3;7-17,30H,1-6H3,(H,38,41);9-14,19,28H,15-18H2,1-8H3/t2*31-;2*30-;28-/m11111/s1
InChIKeyIEEIUWTVUHRLTB-MUKDUIBASA-N
XLogP41.19
TPSA385.86 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds33
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003071.02
LogP ≤ 541.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Analyze (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158673031) is (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)[nH]c(=O)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)c(=O)n(C)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-n4ccc5ccccc5c4=O)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CCC(CC)N1CCN(c2nccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)n2)CC1.
What is the InChIKey of (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is IEEIUWTVUHRLTB-MUKDUIBASA-N. The full InChI is InChI=1S/C35H33ClN4O3S.C35H30ClN3O3S.C34H42ClN5O2S.C34H31ClN4O3S.C33H40ClN5O2S/c1-19-16-27-32(30(21-8-11-24(36)12-9-21)29(19)31(20(2)41)43-35(3,4)5)44-33(38-27)23-14-15-37-26(18-23)22-10-13-28-25(17-22)34(42)40(7)39(28)6;1-20-18-27-32(30(23-10-12-25(36)13-11-23)29(20)31(21(2)40)42-35(3,4)5)43-33(38-27)24-14-16-37-28(19-24)39-17-15-22-8-6-7-9-26(22)34(39)41;1-8-25(9-2)39-16-18-40(19-17-39)33-36-15-14-26(38-33)32-37-27-20-21(3)28(30(22(4)41)42-34(5,6)7)29(31(27)43-32)23-10-12-24(35)13-11-23;1-18-15-26-31(29(20-7-10-23(35)11-8-20)28(18)30(19(2)40)42-34(3,4)5)43-32(37-26)22-13-14-36-24(17-22)21-9-12-27-25(16-21)38-33(41)39(27)6;1-20-19-25-29(27(22-9-11-23(34)12-10-22)26(20)28(21(2)40)41-33(6,7)8)42-30(36-25)24-13-14-35-31(37-24)38-15-17-39(18-16-38)32(3,4)5/h8-18,31H,1-7H3;6-19,31H,1-5H3;10-15,20,25,30H,8-9,16-19H2,1-7H3;7-17,30H,1-6H3,(H,38,41);9-14,19,28H,15-18H2,1-8H3/t2*31-;2*30-;28-/m11111/s1.
What are the key properties of (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 3071.02 g/mol, XLogP of 41.19, 33 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;5-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-1,2-dimethylindazol-3-one;2-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]isoquinolin-1-one;6-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-3-methyl-1H-benzimidazol-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-pentan-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158673031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).