[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol

C21H17ClN2O3S — CID 68522825

IUPAC[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol
SMILESCCc1cc(CO)sc1-c1noc(-c2ccc(Oc3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H17ClN2O3S/c1-2-13-11-16(12-25)28-19(13)20-23-21(27-24-20)14-7-9-15(10-8-14)26-18-6-4-3-5-17(18)22/h3-11,25H,2,12H2,1H3
InChIKeyRIDYPVDIXOWJDQ-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.97
Rot. Bonds6

About [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol

[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol (PubChem CID 68522825) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol
PubChem CID68522825
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol
SMILESCCc1cc(CO)sc1-c1noc(-c2ccc(Oc3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H17ClN2O3S/c1-2-13-11-16(12-25)28-19(13)20-23-21(27-24-20)14-7-9-15(10-8-14)26-18-6-4-3-5-17(18)22/h3-11,25H,2,12H2,1H3
InChIKeyRIDYPVDIXOWJDQ-UHFFFAOYSA-N
XLogP5.97
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol
CID 68525865
1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11978159
3-(4-ethylthiophen-2-yl)-5-(4-phenoxyphenyl)-1,2,4-oxadiazole
CID 173089930
methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68526846
N-[2-(2-chlorophenoxy)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24597772
methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68525875
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
CID 143701843
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 40755686
N-(2-chlorophenyl)-2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266785
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
2-(2-chlorophenoxy)-N-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 39867524

Frequently Asked Questions

What is the IUPAC name of [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol?
The IUPAC name of [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol (CID 68522825) is [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol.
What is the SMILES notation for [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol?
The canonical SMILES for [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol is CCc1cc(CO)sc1-c1noc(-c2ccc(Oc3ccccc3Cl)cc2)n1.
What is the InChIKey of [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol?
The InChIKey is RIDYPVDIXOWJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-2-13-11-16(12-25)28-19(13)20-23-21(27-24-20)14-7-9-15(10-8-14)26-18-6-4-3-5-17(18)22/h3-11,25H,2,12H2,1H3.
What are the key properties of [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol?
[5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol has a molecular weight of 412.90 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[4-(2-chlorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methanol is sourced from PubChem (CID 68522825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).