3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C15H19N3OS — CID 106847582

IUPAC3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCSc1ccc(-c2noc(C3CNCC3C)n2)cc1
InChIInChI=1S/C15H19N3OS/c1-3-20-12-6-4-11(5-7-12)14-17-15(19-18-14)13-9-16-8-10(13)2/h4-7,10,13,16H,3,8-9H2,1-2H3
InChIKeyAYDQHCUZUHSCRP-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.17
Rot. Bonds4

About 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 106847582) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID106847582
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCSc1ccc(-c2noc(C3CNCC3C)n2)cc1
InChIInChI=1S/C15H19N3OS/c1-3-20-12-6-4-11(5-7-12)14-17-15(19-18-14)13-9-16-8-10(13)2/h4-7,10,13,16H,3,8-9H2,1-2H3
InChIKeyAYDQHCUZUHSCRP-UHFFFAOYSA-N
XLogP3.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135983656
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 106850005
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106850712
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054
[2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 106847644
3-(4-fluoro-3-methylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63719853
5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 114085802
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
5-(4-methylpyrrolidin-3-yl)-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 55228804
3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 114085818
1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 106850000
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96663539

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 106847582) is 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCSc1ccc(-c2noc(C3CNCC3C)n2)cc1.
What is the InChIKey of 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is AYDQHCUZUHSCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-3-20-12-6-4-11(5-7-12)14-17-15(19-18-14)13-9-16-8-10(13)2/h4-7,10,13,16H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 289.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).