2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

C18H23N3O3S — CID 72854515

IUPAC2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(SCC(=O)N2CCCC2c2nc(C(C)C)no2)c1
InChIInChI=1S/C18H23N3O3S/c1-12(2)17-19-18(24-20-17)15-8-5-9-21(15)16(22)11-25-14-7-4-6-13(10-14)23-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyCELMKAOGXIWPEN-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.66
Rot. Bonds6

About 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone

2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 72854515) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID72854515
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(SCC(=O)N2CCCC2c2nc(C(C)C)no2)c1
InChIInChI=1S/C18H23N3O3S/c1-12(2)17-19-18(24-20-17)15-8-5-9-21(15)16(22)11-25-14-7-4-6-13(10-14)23-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyCELMKAOGXIWPEN-UHFFFAOYSA-N
XLogP3.66
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-methoxyphenoxy)-1-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 28980455
2-[3-(2-aminoethoxy)phenyl]-1-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 118785471
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 7327453
2-(methylamino)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56862607
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
(2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 95200637
2-methyl-1-[2-oxo-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl]quinolin-4-one
CID 156607088
4,6-dimethyl-1-[2-oxo-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl]pyrimidin-2-one
CID 72871110
5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51075931

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone (CID 72854515) is 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is COc1cccc(SCC(=O)N2CCCC2c2nc(C(C)C)no2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is CELMKAOGXIWPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)17-19-18(24-20-17)15-8-5-9-21(15)16(22)11-25-14-7-4-6-13(10-14)23-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72854515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).