1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)

C91H100N6O8S4 — CID 160868076

About 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one) (PubChem CID 160868076) has the molecular formula C91H100N6O8S4 and a molecular weight of 1534.10 g/mol. Its IUPAC name is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one).

Molecular Properties

• Compound Name: 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)
• PubChem CID: 160868076
• Molecular Formula: C91H100N6O8S4
• Molecular Weight: 1534.10 g/mol
• Exact Mass: 1532.65
• IUPAC Name: 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)
• SMILES: CCc1ccc(-c2nc(CSCC(=O)CCCc3ccccc3)c(C)o2)cc1.Cc1ccc(-c2nc(CSCC(=O)CCCc3ccccc3)c(C)o2)cc1.Cc1ccc(-c2nc(CSCC(=O)CCCc3ccncc3)c(C)o2)cc1.Cc1ccc(-c2nc(CSCC(=O)CCCc3ccncc3)c(C)o2)cc1
• InChI: InChI=1S/C24H27NO2S.C23H25NO2S.2C22H24N2O2S/c1-3-19-12-14-21(15-13-19)24-25-23(18(2)27-24)17-28-16-22(26)11-7-10-20-8-5-4-6-9-20;1-17-11-13-20(14-12-17)23-24-22(18(2)26-23)16-27-15-21(25)10-6-9-19-7-4-3-5-8-19;2*1-16-6-8-19(9-7-16)22-24-21(17(2)26-22)15-27-14-20(25)5-3-4-18-10-12-23-13-11-18/h4-6,8-9,12-15H,3,7,10-11,16-17H2,1-2H3;3-5,7-8,11-14H,6,9-10,15-16H2,1-2H3;2*6-13H,3-5,14-15H2,1-2H3
• InChIKey: SLJXOQIKTTYALF-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 198.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.10
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)?

The IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one) (CID 160868076) is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one).

What is the SMILES notation for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)?

The canonical SMILES for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one) is CCc1ccc(-c2nc(CSCC(=O)CCCc3ccccc3)c(C)o2)cc1.Cc1ccc(-c2nc(CSCC(=O)CCCc3ccccc3)c(C)o2)cc1.Cc1ccc(-c2nc(CSCC(=O)CCCc3ccncc3)c(C)o2)cc1.Cc1ccc(-c2nc(CSCC(=O)CCCc3ccncc3)c(C)o2)cc1.

What is the InChIKey of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)?

The InChIKey is SLJXOQIKTTYALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S.C23H25NO2S.2C22H24N2O2S/c1-3-19-12-14-21(15-13-19)24-25-23(18(2)27-24)17-28-16-22(26)11-7-10-20-8-5-4-6-9-20;1-17-11-13-20(14-12-17)23-24-22(18(2)26-23)16-27-15-21(25)10-6-9-19-7-4-3-5-8-19;2*1-16-6-8-19(9-7-16)22-24-21(17(2)26-22)15-27-14-20(25)5-3-4-18-10-12-23-13-11-18/h4-6,8-9,12-15H,3,7,10-11,16-17H2,1-2H3;3-5,7-8,11-14H,6,9-10,15-16H2,1-2H3;2*6-13H,3-5,14-15H2,1-2H3.

What are the key properties of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)?

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one) has a molecular weight of 1534.10 g/mol, XLogP of 22.18, 37 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one) is sourced from PubChem (CID 160868076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).