1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C21H22FN3O2S — CID 138994959

IUPAC1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2cccs2)no1)N1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c22-16-10-8-15(9-11-16)14-17-4-2-12-25(17)20(26)7-1-6-19-23-21(24-27-19)18-5-3-13-28-18/h3,5,8-11,13,17H,1-2,4,6-7,12,14H2
InChIKeyGGSJXNXCWRJAEA-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.49
Rot. Bonds7

About 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 138994959) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID138994959
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2cccs2)no1)N1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c22-16-10-8-15(9-11-16)14-17-4-2-12-25(17)20(26)7-1-6-19-23-21(24-27-19)18-5-3-13-28-18/h3,5,8-11,13,17H,1-2,4,6-7,12,14H2
InChIKeyGGSJXNXCWRJAEA-UHFFFAOYSA-N
XLogP4.49
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119648750
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356502
1-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 92606131
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 110601864
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-2-carboxylic acid
CID 119137745
1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354596
1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55686113
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967237
1-(3-methylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18105333
(3S)-N-phenyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 38936169
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55690694
N-piperidin-3-yl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119429004

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 138994959) is 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is O=C(CCCc1nc(-c2cccs2)no1)N1CCCC1Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is GGSJXNXCWRJAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-16-10-8-15(9-11-16)14-17-4-2-12-25(17)20(26)7-1-6-19-23-21(24-27-19)18-5-3-13-28-18/h3,5,8-11,13,17H,1-2,4,6-7,12,14H2.
What are the key properties of 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 399.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 138994959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).