5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole

C22H25N3O2 — CID 95829977

IUPAC5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(OCCCN2CC[C@H](c3nc(-c4ccccc4)no3)C2)cc1
InChIInChI=1S/C22H25N3O2/c1-17-8-10-20(11-9-17)26-15-5-13-25-14-12-19(16-25)22-23-21(24-27-22)18-6-3-2-4-7-18/h2-4,6-11,19H,5,12-16H2,1H3/t19-/m0/s1
InChIKeyCFLULRNHYUYSRU-IBGZPJMESA-N
MW363.46 g/mol
LogP4.30
Rot. Bonds7

About 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole

5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 95829977) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID95829977
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(OCCCN2CC[C@H](c3nc(-c4ccccc4)no3)C2)cc1
InChIInChI=1S/C22H25N3O2/c1-17-8-10-20(11-9-17)26-15-5-13-25-14-12-19(16-25)22-23-21(24-27-22)18-6-3-2-4-7-18/h2-4,6-11,19H,5,12-16H2,1H3/t19-/m0/s1
InChIKeyCFLULRNHYUYSRU-IBGZPJMESA-N
XLogP4.30
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110259408
5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 110259448
(4-ethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051394
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
5-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 51087893
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849680
5-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 56896959
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
5-[(3R)-1-[3-(3-chlorophenoxy)propyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 95149279
N-(4-ethoxyphenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 42760936
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole (CID 95829977) is 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole is Cc1ccc(OCCCN2CC[C@H](c3nc(-c4ccccc4)no3)C2)cc1.
What is the InChIKey of 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is CFLULRNHYUYSRU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17-8-10-20(11-9-17)26-15-5-13-25-14-12-19(16-25)22-23-21(24-27-22)18-6-3-2-4-7-18/h2-4,6-11,19H,5,12-16H2,1H3/t19-/m0/s1.
What are the key properties of 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole?
5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 363.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 95829977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).