3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one

C32H29N5O3S — CID 136500047

About 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136500047) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136500047
• Molecular Formula: C32H29N5O3S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.20
• IUPAC Name: 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCCc1nc(C)n(Cc2nc3ccccc3s2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
• InChI: InChI=1S/C32H29N5O3S/c1-3-4-12-26-25(31(38)37(20(2)33-26)19-29-34-27-13-8-9-14-28(27)41-29)18-21-15-16-23(22-10-6-5-7-11-22)24(17-21)30-35-32(39)40-36-30/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,35,36,39)
• InChIKey: BNYWMUQXNFXITL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 106.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 136500047) is 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C)n(Cc2nc3ccccc3s2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1.

What is the InChIKey of 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is BNYWMUQXNFXITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-3-4-12-26-25(31(38)37(20(2)33-26)19-29-34-27-13-8-9-14-28(27)41-29)18-21-15-16-23(22-10-6-5-7-11-22)24(17-21)30-35-32(39)40-36-30/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,35,36,39).

What are the key properties of 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?

3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 563.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136500047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).