1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

C18H22ClN3O2 — CID 100691979

IUPAC1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](c2nc([C@H](CC)c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C18H22ClN3O2/c1-3-15(12-5-7-14(19)8-6-12)17-20-18(24-21-17)13-9-10-22(11-13)16(23)4-2/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyIPBYHFIIIFENGR-DZGCQCFKSA-N
MW347.85 g/mol
LogP3.99
Rot. Bonds5

About 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 100691979) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID100691979
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](c2nc([C@H](CC)c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C18H22ClN3O2/c1-3-15(12-5-7-14(19)8-6-12)17-20-18(24-21-17)13-9-10-22(11-13)16(23)4-2/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyIPBYHFIIIFENGR-DZGCQCFKSA-N
XLogP3.99
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471671
1-[(3S)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471670
1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471672
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 119314824
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 56728197
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471624
4-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562038
3-(2,5-difluorophenyl)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 129346179

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 100691979) is 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](c2nc([C@H](CC)c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IPBYHFIIIFENGR-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-3-15(12-5-7-14(19)8-6-12)17-20-18(24-21-17)13-9-10-22(11-13)16(23)4-2/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 347.85 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[(1R)-1-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100691979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).