(1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C162H177Cl5N24O11S5 — CID 162235748

IUPAC(1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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(-c3ccc4c(c3)c(-c3cccnc3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CC(N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C5COC5)CC4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H38ClN5O2S.C34H31ClN4O2S.C32H36ClN5O3S.C32H38ClN5O2S.C30H34ClN5O2S/c1-20-18-26-31(29(22-8-11-24(35)12-9-22)28(20)30(21(2)41)42-34(3,4)5)43-33(36-26)23-10-13-27-25(19-23)32(37-39(27)7)40-16-14-38(6)15-17-40;1-19-16-26-32(29(21-9-12-24(35)13-10-21)28(19)31(20(2)40)41-34(3,4)5)42-33(37-26)22-11-14-27-25(17-22)30(38-39(27)6)23-8-7-15-36-18-23;1-19-16-25-29(27(21-6-8-22(33)9-7-21)26(19)28(20(2)39)41-32(3,4)5)42-30(35-25)24-10-11-34-31(36-24)38-14-12-37(13-15-38)23-17-40-18-23;1-19(2)37-14-16-38(17-15-37)31-34-13-12-24(36-31)30-35-25-18-20(3)26(28(21(4)39)40-32(5,6)7)27(29(25)41-30)22-8-10-23(33)11-9-22;1-17-14-23-27(39-28(33-23)22-12-13-32-29(34-22)36-15-21(16-36)35(6)7)25(19-8-10-20(31)11-9-19)24(17)26(18(2)37)38-30(3,4)5/h8-13,18-19,30H,14-17H2,1-7H3;7-18,31H,1-6H3;6-11,16,23,28H,12-15,17-18H2,1-5H3;8-13,18-19,28H,14-17H2,1-7H3;8-14,21,26H,15-16H2,1-7H3/t30-;31-;2*28-;26-/m11111/s1
InChIKeyZWALDEVKEIXQLL-UAEFDJIVSA-N
MW2973.95 g/mol
LogP36.95
Rot. Bonds33

About (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 162235748) has the molecular formula C162H177Cl5N24O11S5 and a molecular weight of 2973.95 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID162235748
Molecular FormulaC162H177Cl5N24O11S5
Molecular Weight2973.95 g/mol
Exact Mass2969.11
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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(-c3ccc4c(c3)c(-c3cccnc3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CC(N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C5COC5)CC4)n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H38ClN5O2S.C34H31ClN4O2S.C32H36ClN5O3S.C32H38ClN5O2S.C30H34ClN5O2S/c1-20-18-26-31(29(22-8-11-24(35)12-9-22)28(20)30(21(2)41)42-34(3,4)5)43-33(36-26)23-10-13-27-25(19-23)32(37-39(27)7)40-16-14-38(6)15-17-40;1-19-16-26-32(29(21-9-12-24(35)13-10-21)28(19)31(20(2)40)41-34(3,4)5)42-33(37-26)22-11-14-27-25(17-22)30(38-39(27)6)23-8-7-15-36-18-23;1-19-16-25-29(27(21-6-8-22(33)9-7-21)26(19)28(20(2)39)41-32(3,4)5)42-30(35-25)24-10-11-34-31(36-24)38-14-12-37(13-15-38)23-17-40-18-23;1-19(2)37-14-16-38(17-15-37)31-34-13-12-24(36-31)30-35-25-18-20(3)26(28(21(4)39)40-32(5,6)7)27(29(25)41-30)22-8-10-23(33)11-9-22;1-17-14-23-27(39-28(33-23)22-12-13-32-29(34-22)36-15-21(16-36)35(6)7)25(19-8-10-20(31)11-9-19)24(17)26(18(2)37)38-30(3,4)5/h8-13,18-19,30H,14-17H2,1-7H3;7-18,31H,1-6H3;6-11,16,23,28H,12-15,17-18H2,1-5H3;8-13,18-19,28H,14-17H2,1-7H3;8-14,21,26H,15-16H2,1-7H3/t30-;31-;2*28-;26-/m11111/s1
InChIKeyZWALDEVKEIXQLL-UAEFDJIVSA-N
XLogP36.95
TPSA356.97 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds33
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002973.95
LogP ≤ 536.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 162235748) is (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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(-c3ccc4c(c3)c(-c3cccnc3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CCN(C)CC3)nn4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CC(N(C)C)C4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)CC4)n3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C5COC5)CC4)n3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is ZWALDEVKEIXQLL-UAEFDJIVSA-N. The full InChI is InChI=1S/C34H38ClN5O2S.C34H31ClN4O2S.C32H36ClN5O3S.C32H38ClN5O2S.C30H34ClN5O2S/c1-20-18-26-31(29(22-8-11-24(35)12-9-22)28(20)30(21(2)41)42-34(3,4)5)43-33(36-26)23-10-13-27-25(19-23)32(37-39(27)7)40-16-14-38(6)15-17-40;1-19-16-26-32(29(21-9-12-24(35)13-10-21)28(19)31(20(2)40)41-34(3,4)5)42-33(37-26)22-11-14-27-25(17-22)30(38-39(27)6)23-8-7-15-36-18-23;1-19-16-25-29(27(21-6-8-22(33)9-7-21)26(19)28(20(2)39)41-32(3,4)5)42-30(35-25)24-10-11-34-31(36-24)38-14-12-37(13-15-38)23-17-40-18-23;1-19(2)37-14-16-38(17-15-37)31-34-13-12-24(36-31)30-35-25-18-20(3)26(28(21(4)39)40-32(5,6)7)27(29(25)41-30)22-8-10-23(33)11-9-22;1-17-14-23-27(39-28(33-23)22-12-13-32-29(34-22)36-15-21(16-36)35(6)7)25(19-8-10-20(31)11-9-19)24(17)26(18(2)37)38-30(3,4)5/h8-13,18-19,30H,14-17H2,1-7H3;7-18,31H,1-6H3;6-11,16,23,28H,12-15,17-18H2,1-5H3;8-13,18-19,28H,14-17H2,1-7H3;8-14,21,26H,15-16H2,1-7H3/t30-;31-;2*28-;26-/m11111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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 2973.95 g/mol, XLogP of 36.95, 33 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-2-[2-[3-(dimethylamino)azetidin-1-yl]pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyridin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-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 162235748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).