ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate

C14H19N3O3S — CID 156631805

IUPACethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CCN(c2cnc(C=O)cn2)CC1
InChIInChI=1S/C14H19N3O3S/c1-2-20-14(19)10-21-12-3-5-17(6-4-12)13-8-15-11(9-18)7-16-13/h7-9,12H,2-6,10H2,1H3
InChIKeyMDVDWRVXFUPMCX-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate

ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate (PubChem CID 156631805) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate
PubChem CID156631805
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CCN(c2cnc(C=O)cn2)CC1
InChIInChI=1S/C14H19N3O3S/c1-2-20-14(19)10-21-12-3-5-17(6-4-12)13-8-15-11(9-18)7-16-13/h7-9,12H,2-6,10H2,1H3
InChIKeyMDVDWRVXFUPMCX-UHFFFAOYSA-N
XLogP1.55
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate (CID 156631805) is ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate is CCOC(=O)CSC1CCN(c2cnc(C=O)cn2)CC1.
What is the InChIKey of ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate?
The InChIKey is MDVDWRVXFUPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-14(19)10-21-12-3-5-17(6-4-12)13-8-15-11(9-18)7-16-13/h7-9,12H,2-6,10H2,1H3.
What are the key properties of ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate?
ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate has a molecular weight of 309.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]sulfanylacetate is sourced from PubChem (CID 156631805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).