3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

C14H17N3O2S — CID 66445246

IUPAC3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CC3CSCCN3)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-18-12-4-2-10(3-5-12)14-16-13(19-17-14)8-11-9-20-7-6-15-11/h2-5,11,15H,6-9H2,1H3
InChIKeyQCDHGCONKIHZOG-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.99
Rot. Bonds4

About 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66445246) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID66445246
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CC3CSCCN3)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-18-12-4-2-10(3-5-12)14-16-13(19-17-14)8-11-9-20-7-6-15-11/h2-5,11,15H,6-9H2,1H3
InChIKeyQCDHGCONKIHZOG-UHFFFAOYSA-N
XLogP1.99
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241
2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123
3-pyridin-3-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119947955
3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66426200
3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
3-benzyl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445438
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
3-(4-methoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 154771153
3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 106950876
3-(1-methoxy-4-methylcyclohexyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116742446
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (CID 66445246) is 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CC3CSCCN3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is QCDHGCONKIHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-18-12-4-2-10(3-5-12)14-16-13(19-17-14)8-11-9-20-7-6-15-11/h2-5,11,15H,6-9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 291.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66445246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).