[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate

C17H20N2O2S — CID 75384152

IUPAC[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OC2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C17H20N2O2S/c1-13-8-15(10-18-9-13)17(20)21-16-2-5-19(6-3-16)11-14-4-7-22-12-14/h4,7-10,12,16H,2-3,5-6,11H2,1H3
InChIKeyOZBFUIKNZPJGGQ-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.27
Rot. Bonds4

About [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate

[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate (PubChem CID 75384152) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate
PubChem CID75384152
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OC2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C17H20N2O2S/c1-13-8-15(10-18-9-13)17(20)21-16-2-5-19(6-3-16)11-14-4-7-22-12-14/h4,7-10,12,16H,2-3,5-6,11H2,1H3
InChIKeyOZBFUIKNZPJGGQ-UHFFFAOYSA-N
XLogP3.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-3-pyridinyl)-2-thiophen-3-ylethanone
CID 105091097
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 97420442
[(5aR,8aR)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 124913687
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 131946230
(5-hydroxy-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63859905
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
1-(5-methyl-3-pyridinyl)-3-thiophen-3-ylpropan-1-one
CID 105099908
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate
CID 154704719
ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
4-(1H-imidazol-5-ylmethoxy)-1-(thiophen-3-ylmethyl)piperidine
CID 11288932
N-(pyridin-3-ylmethyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxybenzamide
CID 42462930

Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate?
The IUPAC name of [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate (CID 75384152) is [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate.
What is the SMILES notation for [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate?
The canonical SMILES for [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate is Cc1cncc(C(=O)OC2CCN(Cc3ccsc3)CC2)c1.
What is the InChIKey of [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate?
The InChIKey is OZBFUIKNZPJGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13-8-15(10-18-9-13)17(20)21-16-2-5-19(6-3-16)11-14-4-7-22-12-14/h4,7-10,12,16H,2-3,5-6,11H2,1H3.
What are the key properties of [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate?
[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 75384152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).