3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C19H22N4O — CID 9452459

IUPAC3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCC[C@H]3c3cccn3C)n2)cc1
InChIInChI=1S/C19H22N4O/c1-14-7-9-15(10-8-14)19-20-18(24-21-19)13-23-12-4-6-17(23)16-5-3-11-22(16)2/h3,5,7-11,17H,4,6,12-13H2,1-2H3/t17-/m0/s1
InChIKeyXLNAPLVNSUPKHB-KRWDZBQOSA-N
MW322.41 g/mol
LogP3.72
Rot. Bonds4

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

3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 9452459) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID9452459
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCC[C@H]3c3cccn3C)n2)cc1
InChIInChI=1S/C19H22N4O/c1-14-7-9-15(10-8-14)19-20-18(24-21-19)13-23-12-4-6-17(23)16-5-3-11-22(16)2/h3,5,7-11,17H,4,6,12-13H2,1-2H3/t17-/m0/s1
InChIKeyXLNAPLVNSUPKHB-KRWDZBQOSA-N
XLogP3.72
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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5-[[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
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5-[[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
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N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
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5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
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5-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
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5-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 9452459) is 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCC[C@H]3c3cccn3C)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is XLNAPLVNSUPKHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4O/c1-14-7-9-15(10-8-14)19-20-18(24-21-19)13-23-12-4-6-17(23)16-5-3-11-22(16)2/h3,5,7-11,17H,4,6,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 322.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9452459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).