2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C16H19N3O2S2 — CID 96524931

IUPAC2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1nc(C2CC2)no1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C16H19N3O2S2/c20-15(19-7-1-3-12(19)13-4-2-8-23-13)10-22-9-14-17-16(18-21-14)11-5-6-11/h2,4,8,11-12H,1,3,5-7,9-10H2/t12-/m0/s1
InChIKeyMFPAVGLFJKWRPK-LBPRGKRZSA-N
MW349.48 g/mol
LogP3.61
Rot. Bonds6

About 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 96524931) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID96524931
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1nc(C2CC2)no1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C16H19N3O2S2/c20-15(19-7-1-3-12(19)13-4-2-8-23-13)10-22-9-14-17-16(18-21-14)11-5-6-11/h2,4,8,11-12H,1,3,5-7,9-10H2/t12-/m0/s1
InChIKeyMFPAVGLFJKWRPK-LBPRGKRZSA-N
XLogP3.61
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanone
CID 97080395
2-(3-aminopropylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 66219547
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 61142277
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 71928854
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 86978365
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 71864581
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 95585723

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 96524931) is 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is O=C(CSCc1nc(C2CC2)no1)N1CCC[C@H]1c1cccs1.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is MFPAVGLFJKWRPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c20-15(19-7-1-3-12(19)13-4-2-8-23-13)10-22-9-14-17-16(18-21-14)11-5-6-11/h2,4,8,11-12H,1,3,5-7,9-10H2/t12-/m0/s1.
What are the key properties of 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 96524931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).