6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid

C19H22N2O4S — CID 122113994

IUPAC6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C19H22N2O4S/c1-13-7-8-15(19(23)24)9-21(13)17(22)12-26-11-16-10-25-18(20-16)14-5-3-2-4-6-14/h2-6,10,13,15H,7-9,11-12H2,1H3,(H,23,24)
InChIKeyCCNFILGVBYWMEX-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.29
Rot. Bonds6

About 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid

6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 122113994) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
PubChem CID122113994
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C19H22N2O4S/c1-13-7-8-15(19(23)24)9-21(13)17(22)12-26-11-16-10-25-18(20-16)14-5-3-2-4-6-14/h2-6,10,13,15H,7-9,11-12H2,1H3,(H,23,24)
InChIKeyCCNFILGVBYWMEX-UHFFFAOYSA-N
XLogP3.29
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119634555
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 120819308
N-(2-methylpiperidin-4-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 120599461
N-(2-methylpiperidin-4-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120599460
N-(4-hydroxycyclohexyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110893981
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
4-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63720352
N-(2-methylpiperidin-3-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120574731
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
N-(4-tert-butylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55629856
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (CID 122113994) is 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CSCc1coc(-c2ccccc2)n1.
What is the InChIKey of 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is CCNFILGVBYWMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-7-8-15(19(23)24)9-21(13)17(22)12-26-11-16-10-25-18(20-16)14-5-3-2-4-6-14/h2-6,10,13,15H,7-9,11-12H2,1H3,(H,23,24).
What are the key properties of 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).