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

C19H21N3OS — CID 86953360

IUPAC3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCCC3c3ccc(C)s3)n2)cc1
InChIInChI=1S/C19H21N3OS/c1-13-5-8-15(9-6-13)19-20-18(23-21-19)12-22-11-3-4-16(22)17-10-7-14(2)24-17/h5-10,16H,3-4,11-12H2,1-2H3
InChIKeySNKMCMULXZCCIG-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.75
Rot. Bonds4

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

3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 86953360) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID86953360
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCCC3c3ccc(C)s3)n2)cc1
InChIInChI=1S/C19H21N3OS/c1-13-5-8-15(9-6-13)19-20-18(23-21-19)12-22-11-3-4-16(22)17-10-7-14(2)24-17/h5-10,16H,3-4,11-12H2,1-2H3
InChIKeySNKMCMULXZCCIG-UHFFFAOYSA-N
XLogP4.75
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-5-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 9452459
5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 42096814
5-[[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 39976721
3-(4-fluorophenyl)-5-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95110579
5-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 16566248
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
[(2R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62046532
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
3-(4-methylphenyl)-5-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134236199
4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 86953301
3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 86953434
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 86953360) is 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCCC3c3ccc(C)s3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SNKMCMULXZCCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-5-8-15(9-6-13)19-20-18(23-21-19)12-22-11-3-4-16(22)17-10-7-14(2)24-17/h5-10,16H,3-4,11-12H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 339.46 g/mol, XLogP of 4.75, 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-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86953360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).