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]methyl]-1,3-oxazole-2-carbonitrile;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

C127H98N18O9S2 — CID 162085847

About 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]methyl]-1,3-oxazole-2-carbonitrile;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-[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]methyl]-1,3-oxazole-2-carbonitrile;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 (PubChem CID 162085847) has the molecular formula C127H98N18O9S2 and a molecular weight of 2084.43 g/mol. Its IUPAC name is 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]methyl]-1,3-oxazole-2-carbonitrile;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.

Molecular Properties

• Compound Name: 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]methyl]-1,3-oxazole-2-carbonitrile;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
• PubChem CID: 162085847
• Molecular Formula: C127H98N18O9S2
• Molecular Weight: 2084.43 g/mol
• Exact Mass: 2082.72
• IUPAC Name: 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]methyl]-1,3-oxazole-2-carbonitrile;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
• SMILES: Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cc3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C35H28N4O3S.C33H26N4O2S.C30H23N5O2.C29H21N5O2/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;1-20-4-5-22(13-25(20)16-29-33-12-10-27(35-29)24-3-2-11-32-18-24)15-28(36)23-8-6-21(7-9-23)14-26-19-34-30(17-31)37-26;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/h2-17,21H,18-20,22H2,1H3;2-17,20H,18-19,21H2,1H3;2-13,18-19H,14-16H2,1H3;2-13,17-18H,14-15H2,1H3
• InChIKey: ZCYGGSVRYHGEOZ-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 383.67 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.43
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of 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]methyl]-1,3-oxazole-2-carbonitrile;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 (CID 162085847) is 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]methyl]-1,3-oxazole-2-carbonitrile;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.

What is the SMILES notation for 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]methyl]-1,3-oxazole-2-carbonitrile;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?

The canonical SMILES for 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]methyl]-1,3-oxazole-2-carbonitrile;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 is Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cc3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of 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]methyl]-1,3-oxazole-2-carbonitrile;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?

The InChIKey is ZCYGGSVRYHGEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3S.C33H26N4O2S.C30H23N5O2.C29H21N5O2/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;1-20-4-5-22(13-25(20)16-29-33-12-10-27(35-29)24-3-2-11-32-18-24)15-28(36)23-8-6-21(7-9-23)14-26-19-34-30(17-31)37-26;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/h2-17,21H,18-20,22H2,1H3;2-17,20H,18-19,21H2,1H3;2-13,18-19H,14-16H2,1H3;2-13,17-18H,14-15H2,1H3.

What are the key properties of 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]methyl]-1,3-oxazole-2-carbonitrile;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-[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]methyl]-1,3-oxazole-2-carbonitrile;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 has a molecular weight of 2084.43 g/mol, XLogP of 23.04, 33 rotatable bonds, 0 hydrogen bond donors, and 29 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]methyl]-1,2-benzothiazol-3-one;5-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,3-oxazole-2-carbonitrile;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 is sourced from PubChem (CID 162085847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).