[4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol

C23H24N2O3S — CID 70949616

IUPAC[4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol
SMILESCC1=CSCC1c1c(C)cc(-c2nc(-c3ccc(CO)c(CO)c3)no2)cc1C
InChIInChI=1S/C23H24N2O3S/c1-13-6-18(7-14(2)21(13)20-12-29-11-15(20)3)23-24-22(25-28-23)16-4-5-17(9-26)19(8-16)10-27/h4-8,11,20,26-27H,9-10,12H2,1-3H3
InChIKeyFUZLIACNDCQUKA-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.74
Rot. Bonds5

About [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol

[4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol (PubChem CID 70949616) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol
PubChem CID70949616
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol
SMILESCC1=CSCC1c1c(C)cc(-c2nc(-c3ccc(CO)c(CO)c3)no2)cc1C
InChIInChI=1S/C23H24N2O3S/c1-13-6-18(7-14(2)21(13)20-12-29-11-15(20)3)23-24-22(25-28-23)16-4-5-17(9-26)19(8-16)10-27/h4-8,11,20,26-27H,9-10,12H2,1-3H3
InChIKeyFUZLIACNDCQUKA-UHFFFAOYSA-N
XLogP4.74
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol with MolForge

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Related Compounds

[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365
[2-methyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 66678083
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 86257239
cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
CID 67369354
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136
4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 3971875
3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid
CID 70949655
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 63845407

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol (CID 70949616) is [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol is CC1=CSCC1c1c(C)cc(-c2nc(-c3ccc(CO)c(CO)c3)no2)cc1C.
What is the InChIKey of [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is FUZLIACNDCQUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-13-6-18(7-14(2)21(13)20-12-29-11-15(20)3)23-24-22(25-28-23)16-4-5-17(9-26)19(8-16)10-27/h4-8,11,20,26-27H,9-10,12H2,1-3H3.
What are the key properties of [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol?
[4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 408.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3,5-dimethyl-4-(4-methyl-2,3-dihydrothiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 70949616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).