5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole

C14H17N3O — CID 94939484

IUPAC5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc([C@H]3CCCNC3)no2)cc1
InChIInChI=1S/C14H17N3O/c1-10-4-6-11(7-5-10)14-16-13(17-18-14)12-3-2-8-15-9-12/h4-7,12,15H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyODFFNJDWKBXKDW-LBPRGKRZSA-N
MW243.31 g/mol
LogP2.51
Rot. Bonds2

About 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole

5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 94939484) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID94939484
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc([C@H]3CCCNC3)no2)cc1
InChIInChI=1S/C14H17N3O/c1-10-4-6-11(7-5-10)14-16-13(17-18-14)12-3-2-8-15-9-12/h4-7,12,15H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyODFFNJDWKBXKDW-LBPRGKRZSA-N
XLogP2.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137002863
5-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 86326580
5-(4-methylsulfanylphenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 79205715
3-(azetidin-3-yl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 84681088
5-(3-methyl-4-nitrophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 104637697
5-(2,6-difluorophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024920
5-(4-fluorophenyl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 84696560
5-(1-methylpyrazol-4-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024578
5-phenyl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 99727838
1-[4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
CID 167832242
5-(5-methylpyrazin-2-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63025950
5-(2,6-dichlorophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026121

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole (CID 94939484) is 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole is Cc1ccc(-c2nc([C@H]3CCCNC3)no2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is ODFFNJDWKBXKDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-4-6-11(7-5-10)14-16-13(17-18-14)12-3-2-8-15-9-12/h4-7,12,15H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole?
5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 243.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 94939484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).