ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate

C16H27NO2S — CID 143917563

IUPACethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(Cc2ccc(C)s2)CC1
InChIInChI=1S/C14H21NO2S.C2H6/c1-3-17-14(16)12-6-8-15(9-7-12)10-13-5-4-11(2)18-13;1-2/h4-5,12H,3,6-10H2,1-2H3;1-2H3
InChIKeyIJCFRPYZVJCGQK-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.86
Rot. Bonds4

About ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate

ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 143917563) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
PubChem CID143917563
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Nameethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(Cc2ccc(C)s2)CC1
InChIInChI=1S/C14H21NO2S.C2H6/c1-3-17-14(16)12-6-8-15(9-7-12)10-13-5-4-11(2)18-13;1-2/h4-5,12H,3,6-10H2,1-2H3;1-2H3
InChIKeyIJCFRPYZVJCGQK-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate (CID 143917563) is ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate is CC.CCOC(=O)C1CCN(Cc2ccc(C)s2)CC1.
What is the InChIKey of ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is IJCFRPYZVJCGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S.C2H6/c1-3-17-14(16)12-6-8-15(9-7-12)10-13-5-4-11(2)18-13;1-2/h4-5,12H,3,6-10H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate?
ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 297.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 143917563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).