3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C₁₃₇H₁₃₂Cl₄N₁₆O₁₃S₄ — CID 158545611

About 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 158545611) has the molecular formula C₁₃₇H₁₃₂Cl₄N₁₆O₁₃S₄ and a molecular weight of 2480.74 g/mol. Its IUPAC name is 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 158545611
• Molecular Formula: C₁₃₇H₁₃₂Cl₄N₁₆O₁₃S₄
• Molecular Weight: 2480.74 g/mol
• Exact Mass: 2476.78
• IUPAC Name: 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccn(-c4ccc5c(cnn5C)c4)c3=O)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)n(C)c(=O)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)OCC(=O)N5)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C35H39ClN4O3S.C35H33ClN4O3S.C34H31ClN4O3S.C33H29ClN4O4S/c1-20-18-26-32(30(22-8-11-24(36)12-9-22)29(20)31(21(2)41)43-35(3,4)5)44-33(37-26)23-10-13-27-28(19-23)40(34(42)39(27)7)25-14-16-38(6)17-15-25;1-19-16-26-32(30(21-8-11-24(36)12-9-21)29(19)31(20(2)41)43-35(3,4)5)44-33(38-26)23-14-15-37-25(17-23)22-10-13-27-28(18-22)40(7)34(42)39(27)6;1-19-16-26-31(29(21-9-11-23(35)12-10-21)28(19)30(20(2)40)42-34(3,4)5)43-32(37-26)25-8-7-15-39(33(25)41)24-13-14-27-22(17-24)18-36-38(27)6;1-17-12-24-30(28(19-6-8-22(34)9-7-19)27(17)29(18(2)39)42-33(3,4)5)43-32(37-24)20-10-11-35-23(13-20)21-14-25-31(36-15-21)38-26(40)16-41-25/h8-13,18-19,25,31H,14-17H2,1-7H3;8-18,31H,1-7H3;7-18,30H,1-6H3;6-15,29H,16H2,1-5H3,(H,36,38,40)/t2*31-;30-;29-/m1111/s1
• InChIKey: HPBNCUZHCLAQDU-COVTVNBDSA-N
• XLogP: 32.15
• TPSA: 330.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2480.74
LogP ≤ 5	32.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 158545611) is 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)n(C3CCN(C)CC3)c(=O)n4C)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccn(-c4ccc5c(cnn5C)c4)c3=O)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(c4)n(C)c(=O)n5C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4cnc5c(c4)OCC(=O)N5)c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is HPBNCUZHCLAQDU-COVTVNBDSA-N. The full InChI is InChI=1S/C35H39ClN4O3S.C35H33ClN4O3S.C34H31ClN4O3S.C33H29ClN4O4S/c1-20-18-26-32(30(22-8-11-24(36)12-9-22)29(20)31(21(2)41)43-35(3,4)5)44-33(37-26)23-10-13-27-28(19-23)40(34(42)39(27)7)25-14-16-38(6)17-15-25;1-19-16-26-32(30(21-8-11-24(36)12-9-21)29(19)31(20(2)41)43-35(3,4)5)44-33(38-26)23-14-15-37-25(17-23)22-10-13-27-28(18-22)40(7)34(42)39(27)6;1-19-16-26-31(29(21-9-11-23(35)12-10-21)28(19)30(20(2)40)42-34(3,4)5)43-32(37-26)25-8-7-15-39(33(25)41)24-13-14-27-22(17-24)18-36-38(27)6;1-17-12-24-30(28(19-6-8-22(34)9-7-19)27(17)29(18(2)39)42-33(3,4)5)43-32(37-24)20-10-11-35-23(13-20)21-14-25-31(36-15-21)38-26(40)16-41-25/h8-13,18-19,25,31H,14-17H2,1-7H3;8-18,31H,1-7H3;7-18,30H,1-6H3;6-15,29H,16H2,1-5H3,(H,36,38,40)/t2*31-;30-;29-/m1111/s1.

What are the key properties of 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 2480.74 g/mol, XLogP of 32.15, 24 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-(1-methylindazol-5-yl)pyridin-2-one;5-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-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]-1,3-dimethylbenzimidazol-2-one;7-[4-[7-(4-chlorophenyl)-5-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1,3-benzothiazol-2-yl]-2-pyridinyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 158545611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158545611 — identifiers, structure, computed properties (public domain)

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