5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C16H20N2OS — CID 46366528

IUPAC5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCSc1ccc(CN2CCCC2c2cc(C)on2)cc1
InChIInChI=1S/C16H20N2OS/c1-12-10-15(17-19-12)16-4-3-9-18(16)11-13-5-7-14(20-2)8-6-13/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyLQEBWXHONRKRAH-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.04
Rot. Bonds4

About 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole

5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 46366528) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID46366528
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCSc1ccc(CN2CCCC2c2cc(C)on2)cc1
InChIInChI=1S/C16H20N2OS/c1-12-10-15(17-19-12)16-4-3-9-18(16)11-13-5-7-14(20-2)8-6-13/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyLQEBWXHONRKRAH-UHFFFAOYSA-N
XLogP4.04
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259657
N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
CID 71609801
N-(1-adamantylmethyl)-1-[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methanamine
CID 89613084
N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]tricyclo[4.3.1.13,8]undecan-1-amine
CID 89627077
3-[1-(2,6-Difluorobenzoyl)pyrrolidin-2-YL]-5-methyl-1,2-oxazole
CID 22586631
3-[1-(4-Fluorobenzoyl)pyrrolidin-2-YL]-5-methyl-1,2-oxazole
CID 22586632
3-[1-(3-Fluorobenzoyl)pyrrolidin-2-YL]-5-methyl-1,2-oxazole
CID 22586633
3-[1-(2-Fluorobenzoyl)pyrrolidin-2-YL]-5-methyl-1,2-oxazole
CID 22586634
2-(2-Fluorophenyl)-1-[2-(5-methyl-1,2-oxazol-3-YL)pyrrolidin-1-YL]ethan-1-one
CID 22586657
2-(3-Fluorophenyl)-1-[2-(5-methyl-1,2-oxazol-3-YL)pyrrolidin-1-YL]ethan-1-one
CID 22586658
2-(4-Fluorophenyl)-1-[2-(5-methyl-1,2-oxazol-3-YL)pyrrolidin-1-YL]ethan-1-one
CID 22586659
3-[1-(2,6-Difluorobenzoyl)pyrrolidin-2-YL]-5-(propan-2-YL)-1,2-oxazole
CID 22586682

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 46366528) is 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is CSc1ccc(CN2CCCC2c2cc(C)on2)cc1.
What is the InChIKey of 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is LQEBWXHONRKRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-10-15(17-19-12)16-4-3-9-18(16)11-13-5-7-14(20-2)8-6-13/h5-8,10,16H,3-4,9,11H2,1-2H3.
What are the key properties of 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 288.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 46366528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).