3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole

C14H16ClN3O — CID 98538090

IUPAC3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1c1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C14H16ClN3O/c1-9-7-16-8-12(9)14-17-13(18-19-14)6-10-3-2-4-11(15)5-10/h2-5,9,12,16H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyGHMZQOMEXMFYPS-BXKDBHETSA-N
MW277.75 g/mol
LogP2.64
Rot. Bonds3

About 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole

3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 98538090) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID98538090
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1c1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C14H16ClN3O/c1-9-7-16-8-12(9)14-17-13(18-19-14)6-10-3-2-4-11(15)5-10/h2-5,9,12,16H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyGHMZQOMEXMFYPS-BXKDBHETSA-N
XLogP2.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[(3-methoxyphenyl)methyl]-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63720028
5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 64561284
3-(2,2-dimethylpropyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63891700
3-(methoxymethyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63720553
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
5-(azetidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
CID 79316805
3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780837
3-[(3-chlorophenyl)methyl]-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62216700
3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
3-(5-chloro-2-pyridinyl)-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 114085818
3-[(3-methoxyphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780842

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole (CID 98538090) is 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole is C[C@@H]1CNC[C@H]1c1nc(Cc2cccc(Cl)c2)no1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is GHMZQOMEXMFYPS-BXKDBHETSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9-7-16-8-12(9)14-17-13(18-19-14)6-10-3-2-4-11(15)5-10/h2-5,9,12,16H,6-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 277.75 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 98538090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).