1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one

C75H92N4O8S4 — CID 157392467

IUPAC1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one
SMILESC.CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.CCCC(=O)CSCc1nc(-c2ccc(CC)cc2)oc1C.Cc1ccc(-c2nc(CSCC(=O)CCc3ccccc3)c(C)o2)cc1
InChIInChI=1S/C22H23NO2S.C18H23NO2S.2C17H21NO2S.CH4/c1-16-8-11-19(12-9-16)22-23-21(17(2)25-22)15-26-14-20(24)13-10-18-6-4-3-5-7-18;1-4-6-16(20)11-22-12-17-13(3)21-18(19-17)15-9-7-14(5-2)8-10-15;2*1-4-5-15(19)10-21-11-16-13(3)20-17(18-16)14-8-6-12(2)7-9-14;/h3-9,11-12H,10,13-15H2,1-2H3;7-10H,4-6,11-12H2,1-3H3;2*6-9H,4-5,10-11H2,1-3H3;1H4
InChIKeyBMDYVZZCKCUSAG-UHFFFAOYSA-N
MW1305.85 g/mol
LogP19.97
Rot. Bonds30

About 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one (PubChem CID 157392467) has the molecular formula C75H92N4O8S4 and a molecular weight of 1305.85 g/mol. Its IUPAC name is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one
PubChem CID157392467
Molecular FormulaC75H92N4O8S4
Molecular Weight1305.85 g/mol
Exact Mass1304.58
IUPAC Name1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one
SMILESC.CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.CCCC(=O)CSCc1nc(-c2ccc(CC)cc2)oc1C.Cc1ccc(-c2nc(CSCC(=O)CCc3ccccc3)c(C)o2)cc1
InChIInChI=1S/C22H23NO2S.C18H23NO2S.2C17H21NO2S.CH4/c1-16-8-11-19(12-9-16)22-23-21(17(2)25-22)15-26-14-20(24)13-10-18-6-4-3-5-7-18;1-4-6-16(20)11-22-12-17-13(3)21-18(19-17)15-9-7-14(5-2)8-10-15;2*1-4-5-15(19)10-21-11-16-13(3)20-17(18-16)14-8-6-12(2)7-9-14;/h3-9,11-12H,10,13-15H2,1-2H3;7-10H,4-6,11-12H2,1-3H3;2*6-9H,4-5,10-11H2,1-3H3;1H4
InChIKeyBMDYVZZCKCUSAG-UHFFFAOYSA-N
XLogP19.97
TPSA172.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.85
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one with MolForge

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Related Compounds

Dimethyl-POPOP
CID 76491
5-[[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15751803
1,4-Bis(2,5-diphenyloxazolyl)benzene
CID 101724578
5-[2-[3-fluoro-5-[5-(3-fluorophenyl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazol-4-yl]phenyl]phenyl]-4-[3-[3-[4-phenyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-5-yl]phenyl]phenyl]-2-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazole
CID 126495214
2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4-[3-[3-[4-[3-[3-[4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazol-5-yl]phenyl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]phenyl]phenyl]-1,3-oxazole
CID 126495216
1-[[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
CID 157496940
5-(4-Fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 160360368
2-[4-(4,5-Diphenyl-1,3-oxazol-2-yl)phenyl]-4,5-diphenyl-1,3-oxazole
CID 14265980
4-(1,5-Diphenylpyrrol-2-yl)-5-[4-[4-(1,5-diphenylpyrrol-2-yl)-2-phenyl-1,3-oxazol-5-yl]phenyl]-2-phenyl-1,3-oxazole
CID 164667881
4-(1-Methyl-5-phenylpyrrol-2-yl)-2-[4-[4-(1-methyl-5-phenylpyrrol-2-yl)-5-phenyl-1,3-oxazol-2-yl]phenyl]-5-phenyl-1,3-oxazole
CID 164667882
2-(4,5-Diphenyloxazol-2-yl)-3-(3-t-butyldiphenylsilyloxybenzyl)tetrahydrothiophene
CID 18367432
2-[4-[3,5,7-Tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole
CID 19968810

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one?
The IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one (CID 157392467) is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one is C.CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.CCCC(=O)CSCc1nc(-c2ccc(CC)cc2)oc1C.Cc1ccc(-c2nc(CSCC(=O)CCc3ccccc3)c(C)o2)cc1.
What is the InChIKey of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one?
The InChIKey is BMDYVZZCKCUSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S.C18H23NO2S.2C17H21NO2S.CH4/c1-16-8-11-19(12-9-16)22-23-21(17(2)25-22)15-26-14-20(24)13-10-18-6-4-3-5-7-18;1-4-6-16(20)11-22-12-17-13(3)21-18(19-17)15-9-7-14(5-2)8-10-15;2*1-4-5-15(19)10-21-11-16-13(3)20-17(18-16)14-8-6-12(2)7-9-14;/h3-9,11-12H,10,13-15H2,1-2H3;7-10H,4-6,11-12H2,1-3H3;2*6-9H,4-5,10-11H2,1-3H3;1H4.
What are the key properties of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one?
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one has a molecular weight of 1305.85 g/mol, XLogP of 19.97, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one;methane;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one);1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-phenylbutan-2-one is sourced from PubChem (CID 157392467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).