ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate

C18H25NO3S — CID 51072373

IUPACethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H25NO3S/c1-4-22-18(21)15-7-9-19(10-8-15)17(20)12-23-16-6-5-13(2)14(3)11-16/h5-6,11,15H,4,7-10,12H2,1-3H3
InChIKeyOGMOKRLTLJIRNP-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.20
Rot. Bonds5

About ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 51072373) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID51072373
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nameethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H25NO3S/c1-4-22-18(21)15-7-9-19(10-8-15)17(20)12-23-16-6-5-13(2)14(3)11-16/h5-6,11,15H,4,7-10,12H2,1-3H3
InChIKeyOGMOKRLTLJIRNP-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 1-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 16534943
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
ethyl 1-[2-(2,5-dimethylanilino)acetyl]piperidine-4-carboxylate
CID 54812742
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
ethyl 1-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 23914220
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate (CID 51072373) is ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is OGMOKRLTLJIRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-22-18(21)15-7-9-19(10-8-15)17(20)12-23-16-6-5-13(2)14(3)11-16/h5-6,11,15H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51072373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).