3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

C25H32ClN5O — CID 146065021

IUPAC3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCN1CCC(N2C[C@@H](c3cccnc3)[C@H](c3nc(-c4ccccc4)no3)C2)CC1.Cl
InChIInChI=1S/C25H31N5O.ClH/c1-2-13-29-14-10-21(11-15-29)30-17-22(20-9-6-12-26-16-20)23(18-30)25-27-24(28-31-25)19-7-4-3-5-8-19;/h3-9,12,16,21-23H,2,10-11,13-15,17-18H2,1H3;1H/t22-,23+;/m0./s1
InChIKeyINSQPXPUNRVOMJ-PEADMDKFSA-N
MW454.02 g/mol
LogP4.61
Rot. Bonds6

About 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 146065021) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID146065021
Molecular FormulaC25H32ClN5O
Molecular Weight454.02 g/mol
Exact Mass453.23
IUPAC Name3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCCCN1CCC(N2C[C@@H](c3cccnc3)[C@H](c3nc(-c4ccccc4)no3)C2)CC1.Cl
InChIInChI=1S/C25H31N5O.ClH/c1-2-13-29-14-10-21(11-15-29)30-17-22(20-9-6-12-26-16-20)23(18-30)25-27-24(28-31-25)19-7-4-3-5-8-19;/h3-9,12,16,21-23H,2,10-11,13-15,17-18H2,1H3;1H/t22-,23+;/m0./s1
InChIKeyINSQPXPUNRVOMJ-PEADMDKFSA-N
XLogP4.61
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methylcyclohexyl)-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 171144465
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-pyridin-3-ylpyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 171145045
3-(3,5-dimethylpyrazol-1-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 171145046
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
1-propyl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine
CID 50965970
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
(3S,4S)-4-phenyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol
CID 171915585
(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-3-ylmethyl)morpholine
CID 92575825
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047
5-[(1R,2S)-2-methylcyclopropyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 100676956
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849667

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 146065021) is 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is CCCN1CCC(N2C[C@@H](c3cccnc3)[C@H](c3nc(-c4ccccc4)no3)C2)CC1.Cl.
What is the InChIKey of 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is INSQPXPUNRVOMJ-PEADMDKFSA-N. The full InChI is InChI=1S/C25H31N5O.ClH/c1-2-13-29-14-10-21(11-15-29)30-17-22(20-9-6-12-26-16-20)23(18-30)25-27-24(28-31-25)19-7-4-3-5-8-19;/h3-9,12,16,21-23H,2,10-11,13-15,17-18H2,1H3;1H/t22-,23+;/m0./s1.
What are the key properties of 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 454.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(3S,4R)-1-(1-propylpiperidin-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 146065021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).