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

C16H20N2OS — CID 94415528

IUPAC3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCSc1ccc(CN2CCC[C@H]2c2cc(C)no2)cc1
InChIInChI=1S/C16H20N2OS/c1-12-10-16(19-17-12)15-4-3-9-18(15)11-13-5-7-14(20-2)8-6-13/h5-8,10,15H,3-4,9,11H2,1-2H3/t15-/m0/s1
InChIKeyHGVFOVCFJNCHOA-HNNXBMFYSA-N
MW288.42 g/mol
LogP4.04
Rot. Bonds4

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

3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 94415528) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID94415528
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCSc1ccc(CN2CCC[C@H]2c2cc(C)no2)cc1
InChIInChI=1S/C16H20N2OS/c1-12-10-16(19-17-12)15-4-3-9-18(15)11-13-5-7-14(20-2)8-6-13/h5-8,10,15H,3-4,9,11H2,1-2H3/t15-/m0/s1
InChIKeyHGVFOVCFJNCHOA-HNNXBMFYSA-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-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
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5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
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3-methyl-5-[(2S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
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3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
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5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
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2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
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3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95079360
5-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056207
3-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 94415528) is 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is CSc1ccc(CN2CCC[C@H]2c2cc(C)no2)cc1.
What is the InChIKey of 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is HGVFOVCFJNCHOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-10-16(19-17-12)15-4-3-9-18(15)11-13-5-7-14(20-2)8-6-13/h5-8,10,15H,3-4,9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3-methyl-5-[(2S)-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 3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 94415528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).