1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C18H17N3O2S — CID 138020800

IUPAC1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESO=C1C(c2nc(Cc3cccs3)no2)CCN1Cc1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-18-15(8-9-21(18)12-13-5-2-1-3-6-13)17-19-16(20-23-17)11-14-7-4-10-24-14/h1-7,10,15H,8-9,11-12H2
InChIKeyIWZLWUHELDRSQC-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.24
Rot. Bonds5

About 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 138020800) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID138020800
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESO=C1C(c2nc(Cc3cccs3)no2)CCN1Cc1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-18-15(8-9-21(18)12-13-5-2-1-3-6-13)17-19-16(20-23-17)11-14-7-4-10-24-14/h1-7,10,15H,8-9,11-12H2
InChIKeyIWZLWUHELDRSQC-UHFFFAOYSA-N
XLogP3.24
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55200857
4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55201047
5-[(2R)-azetidin-2-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 120837199
5-piperidin-2-yl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502676
3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106474381
5-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 71783763
5-[(2S,3R)-2-propan-2-yloxolan-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 124851427
5-[(2R,3S)-2-propan-2-yloxolan-3-yl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 124851426
[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10139320
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
2,2-dimethyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 64837098
5-phenyl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 162656743

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 138020800) is 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is O=C1C(c2nc(Cc3cccs3)no2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is IWZLWUHELDRSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-18-15(8-9-21(18)12-13-5-2-1-3-6-13)17-19-16(20-23-17)11-14-7-4-10-24-14/h1-7,10,15H,8-9,11-12H2.
What are the key properties of 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 138020800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).