2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone

C158H124N22O10S4 — CID 159281479

About 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone (PubChem CID 159281479) has the molecular formula C158H124N22O10S4 and a molecular weight of 2619.14 g/mol. Its IUPAC name is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone
• PubChem CID: 159281479
• Molecular Formula: C158H124N22O10S4
• Molecular Weight: 2619.14 g/mol
• Exact Mass: 2616.88
• IUPAC Name: 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1nc(Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1
• InChI: InChI=1S/C35H28N4O3S.C33H26N4O2S.C32H24N4O2S.C29H21N5O2.C29H25N5OS/c1-23-8-9-25(17-28(23)20-34-37-16-14-31(38-34)27-5-4-15-36-21-27)19-32(41)26-12-10-24(11-13-26)18-29(40)22-39-35(42)30-6-2-3-7-33(30)43-39;1-22-8-9-24(17-27(22)19-32-35-16-14-29(36-32)26-5-4-15-34-20-26)18-30(38)25-12-10-23(11-13-25)21-37-33(39)28-6-2-3-7-31(28)40-37;1-21-8-9-22(17-25(21)19-31-34-16-14-28(35-31)24-5-4-15-33-20-24)18-29(37)23-10-12-26(13-11-23)36-32(38)27-6-2-3-7-30(27)39-36;1-19-4-5-20(13-24(19)15-28-32-12-10-25(34-28)23-3-2-11-31-17-23)14-26(35)21-6-8-22(9-7-21)27-18-33-29(16-30)36-27;1-19-5-6-22(14-25(19)17-28-31-13-11-26(33-28)24-4-3-12-30-18-24)15-27(35)23-9-7-21(8-10-23)16-29-32-20(2)36-34-29/h2-17,21H,18-20,22H2,1H3;2-17,20H,18-19,21H2,1H3;2-17,20H,18-19H2,1H3;2-13,17-18H,14-15H2,1H3;3-14,18H,15-17H2,1-2H3
• InChIKey: KYYXRZZMNBLTBJ-UHFFFAOYSA-N
• XLogP: 29.57
• TPSA: 437.37 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2619.14
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone?

The IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone (CID 159281479) is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone.

What is the SMILES notation for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone?

The canonical SMILES for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1nc(Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1.

What is the InChIKey of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone?

The InChIKey is KYYXRZZMNBLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3S.C33H26N4O2S.C32H24N4O2S.C29H21N5O2.C29H25N5OS/c1-23-8-9-25(17-28(23)20-34-37-16-14-31(38-34)27-5-4-15-36-21-27)19-32(41)26-12-10-24(11-13-26)18-29(40)22-39-35(42)30-6-2-3-7-33(30)43-39;1-22-8-9-24(17-27(22)19-32-35-16-14-29(36-32)26-5-4-15-34-20-26)18-30(38)25-12-10-23(11-13-25)21-37-33(39)28-6-2-3-7-31(28)40-37;1-21-8-9-22(17-25(21)19-31-34-16-14-28(35-31)24-5-4-15-33-20-24)18-29(37)23-10-12-26(13-11-23)36-32(38)27-6-2-3-7-30(27)39-36;1-19-4-5-20(13-24(19)15-28-32-12-10-25(34-28)23-3-2-11-31-17-23)14-26(35)21-6-8-22(9-7-21)27-18-33-29(16-30)36-27;1-19-5-6-22(14-25(19)17-28-31-13-11-26(33-28)24-4-3-12-30-18-24)15-27(35)23-9-7-21(8-10-23)16-29-32-20(2)36-34-29/h2-17,21H,18-20,22H2,1H3;2-17,20H,18-19,21H2,1H3;2-17,20H,18-19H2,1H3;2-13,17-18H,14-15H2,1H3;3-14,18H,15-17H2,1-2H3.

What are the key properties of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone?

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone has a molecular weight of 2619.14 g/mol, XLogP of 29.57, 40 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[(5-methyl-1,2,4-thiadiazol-3-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).