(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C67H69Cl2N7O4S2 — CID 159731292

IUPAC(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-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(-c3cccc(-c4cnc(N(C)C)nc4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnn(C(C)(C)C)c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H36ClN3O2S.C33H33ClN4O2S/c1-20-16-27-31(29(22-12-14-26(35)15-13-22)28(20)30(21(2)39)40-34(6,7)8)41-32(37-27)24-11-9-10-23(17-24)25-18-36-38(19-25)33(3,4)5;1-19-15-26-30(28(21-11-13-25(34)14-12-21)27(19)29(20(2)39)40-33(3,4)5)41-31(37-26)23-10-8-9-22(16-23)24-17-35-32(36-18-24)38(6)7/h9-19,30H,1-8H3;8-18,29H,1-7H3/t30-;29-/m11/s1
InChIKeyNBGNLYKWRQVXBW-OUWPCMJUSA-N
MW1171.37 g/mol
LogP18.22
Rot. Bonds13

About (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 159731292) has the molecular formula C67H69Cl2N7O4S2 and a molecular weight of 1171.37 g/mol. Its IUPAC name is (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID159731292
Molecular FormulaC67H69Cl2N7O4S2
Molecular Weight1171.37 g/mol
Exact Mass1169.42
IUPAC Name(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-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(-c3cccc(-c4cnc(N(C)C)nc4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnn(C(C)(C)C)c4)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C34H36ClN3O2S.C33H33ClN4O2S/c1-20-16-27-31(29(22-12-14-26(35)15-13-22)28(20)30(21(2)39)40-34(6,7)8)41-32(37-27)24-11-9-10-23(17-24)25-18-36-38(19-25)33(3,4)5;1-19-15-26-30(28(21-11-13-25(34)14-12-21)27(19)29(20(2)39)40-33(3,4)5)41-31(37-26)23-10-8-9-22(16-23)24-17-35-32(36-18-24)38(6)7/h9-19,30H,1-8H3;8-18,29H,1-7H3/t30-;29-/m11/s1
InChIKeyNBGNLYKWRQVXBW-OUWPCMJUSA-N
XLogP18.22
TPSA125.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.37
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-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-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 159731292) is (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-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(-c3cccc(-c4cnc(N(C)C)nc4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnn(C(C)(C)C)c4)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is NBGNLYKWRQVXBW-OUWPCMJUSA-N. The full InChI is InChI=1S/C34H36ClN3O2S.C33H33ClN4O2S/c1-20-16-27-31(29(22-12-14-26(35)15-13-22)28(20)30(21(2)39)40-34(6,7)8)41-32(37-27)24-11-9-10-23(17-24)25-18-36-38(19-25)33(3,4)5;1-19-15-26-30(28(21-11-13-25(34)14-12-21)27(19)29(20(2)39)40-33(3,4)5)41-31(37-26)23-10-8-9-22(16-23)24-17-35-32(36-18-24)38(6)7/h9-19,30H,1-8H3;8-18,29H,1-7H3/t30-;29-/m11/s1.
What are the key properties of (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1171.37 g/mol, XLogP of 18.22, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 159731292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).