(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one

C173H165Cl5N16O14S5 — CID 157442250

IUPAC(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4ccc5c(n4)N(C)CCO5)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)CCN5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)NC(=O)CO5)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cccc5c4CCN5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)OCCN5C)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H34ClN3O3S.2C35H34ClN3O2S.C34H33ClN4O3S.C34H30ClN3O4S/c1-20-18-27-32(30(22-10-12-25(36)13-11-22)29(20)31(21(2)40)42-35(3,4)5)43-34(38-27)24-9-7-8-23(19-24)26-14-15-28-33(37-26)39(6)16-17-41-28;1-20-17-28-33(31(22-7-10-26(36)11-8-22)30(20)32(21(2)40)41-35(3,4)5)42-34(38-28)25-13-15-37-27(19-25)23-9-12-29-24(18-23)14-16-39(29)6;1-20-18-28-33(31(22-10-12-24(36)13-11-22)30(20)32(21(2)40)41-35(3,4)5)42-34(38-28)23-14-16-37-27(19-23)25-8-7-9-29-26(25)15-17-39(29)6;1-19-15-26-31(29(21-7-9-24(35)10-8-21)28(19)30(20(2)40)42-34(3,4)5)43-33(38-26)22-11-12-36-25(16-22)23-17-27-32(37-18-23)39(6)13-14-41-27;1-18-14-26-32(30(20-6-9-23(35)10-7-20)29(18)31(19(2)39)42-34(3,4)5)43-33(38-26)22-12-13-36-24(16-22)21-8-11-27-25(15-21)37-28(40)17-41-27/h7-15,18-19,31H,16-17H2,1-6H3;7-13,15,17-19,32H,14,16H2,1-6H3;7-14,16,18-19,32H,15,17H2,1-6H3;7-12,15-18,30H,13-14H2,1-6H3;6-16,31H,17H2,1-5H3,(H,37,40)/t31-;2*32-;30-;31-/m11111/s1
InChIKeyBRUPLNRCYYRFAH-KOQFMDGXSA-N
MW3029.92 g/mol
LogP43.86
Rot. Bonds30

About (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one

(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one (PubChem CID 157442250) has the molecular formula C173H165Cl5N16O14S5 and a molecular weight of 3029.92 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one
PubChem CID157442250
Molecular FormulaC173H165Cl5N16O14S5
Molecular Weight3029.92 g/mol
Exact Mass3024.97
IUPAC Name(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4ccc5c(n4)N(C)CCO5)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)CCN5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)NC(=O)CO5)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cccc5c4CCN5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)OCCN5C)c3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H34ClN3O3S.2C35H34ClN3O2S.C34H33ClN4O3S.C34H30ClN3O4S/c1-20-18-27-32(30(22-10-12-25(36)13-11-22)29(20)31(21(2)40)42-35(3,4)5)43-34(38-27)24-9-7-8-23(19-24)26-14-15-28-33(37-26)39(6)16-17-41-28;1-20-17-28-33(31(22-7-10-26(36)11-8-22)30(20)32(21(2)40)41-35(3,4)5)42-34(38-28)25-13-15-37-27(19-25)23-9-12-29-24(18-23)14-16-39(29)6;1-20-18-28-33(31(22-10-12-24(36)13-11-22)30(20)32(21(2)40)41-35(3,4)5)42-34(38-28)23-14-16-37-27(19-23)25-8-7-9-29-26(25)15-17-39(29)6;1-19-15-26-31(29(21-7-9-24(35)10-8-21)28(19)30(20(2)40)42-34(3,4)5)43-33(38-26)22-11-12-36-25(16-22)23-17-27-32(37-18-23)39(6)13-14-41-27;1-18-14-26-32(30(20-6-9-23(35)10-7-20)29(18)31(19(2)39)42-34(3,4)5)43-33(38-26)22-12-13-36-24(16-22)21-8-11-27-25(15-21)37-28(40)17-41-27/h7-15,18-19,31H,16-17H2,1-6H3;7-13,15,17-19,32H,14,16H2,1-6H3;7-14,16,18-19,32H,15,17H2,1-6H3;7-12,15-18,30H,13-14H2,1-6H3;6-16,31H,17H2,1-5H3,(H,37,40)/t31-;2*32-;30-;31-/m11111/s1
InChIKeyBRUPLNRCYYRFAH-KOQFMDGXSA-N
XLogP43.86
TPSA343.04 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds30
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.92
LogP ≤ 543.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Analyze (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one (CID 157442250) is (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4ccc5c(n4)N(C)CCO5)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)CCN5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)NC(=O)CO5)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cccc5c4CCN5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)OCCN5C)c3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one?
The InChIKey is BRUPLNRCYYRFAH-KOQFMDGXSA-N. The full InChI is InChI=1S/C35H34ClN3O3S.2C35H34ClN3O2S.C34H33ClN4O3S.C34H30ClN3O4S/c1-20-18-27-32(30(22-10-12-25(36)13-11-22)29(20)31(21(2)40)42-35(3,4)5)43-34(38-27)24-9-7-8-23(19-24)26-14-15-28-33(37-26)39(6)16-17-41-28;1-20-17-28-33(31(22-7-10-26(36)11-8-22)30(20)32(21(2)40)41-35(3,4)5)42-34(38-28)25-13-15-37-27(19-25)23-9-12-29-24(18-23)14-16-39(29)6;1-20-18-28-33(31(22-10-12-24(36)13-11-22)30(20)32(21(2)40)41-35(3,4)5)42-34(38-28)23-14-16-37-27(19-23)25-8-7-9-29-26(25)15-17-39(29)6;1-19-15-26-31(29(21-7-9-24(35)10-8-21)28(19)30(20(2)40)42-34(3,4)5)43-33(38-26)22-11-12-36-25(16-22)23-17-27-32(37-18-23)39(6)13-14-41-27;1-18-14-26-32(30(20-6-9-23(35)10-7-20)29(18)31(19(2)39)42-34(3,4)5)43-33(38-26)22-12-13-36-24(16-22)21-8-11-27-25(15-21)37-28(40)17-41-27/h7-15,18-19,31H,16-17H2,1-6H3;7-13,15,17-19,32H,14,16H2,1-6H3;7-14,16,18-19,32H,15,17H2,1-6H3;7-12,15-18,30H,13-14H2,1-6H3;6-16,31H,17H2,1-5H3,(H,37,40)/t31-;2*32-;30-;31-/m11111/s1.
What are the key properties of (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one?
(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one has a molecular weight of 3029.92 g/mol, XLogP of 43.86, 30 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-4-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-2,3-dihydroindol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[3-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)phenyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-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]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 157442250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).