ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate

C16H25N3O3S — CID 71800832

IUPACethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(CSc2nccn2C)CC1
InChIInChI=1S/C16H25N3O3S/c1-3-22-15(21)5-4-14(20)19-9-6-13(7-10-19)12-23-16-17-8-11-18(16)2/h8,11,13H,3-7,9-10,12H2,1-2H3
InChIKeyFFQDQNOLTHRJRI-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.09
Rot. Bonds7

About ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 71800832) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID71800832
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nameethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(CSc2nccn2C)CC1
InChIInChI=1S/C16H25N3O3S/c1-3-22-15(21)5-4-14(20)19-9-6-13(7-10-19)12-23-16-17-8-11-18(16)2/h8,11,13H,3-7,9-10,12H2,1-2H3
InChIKeyFFQDQNOLTHRJRI-UHFFFAOYSA-N
XLogP2.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate (CID 71800832) is ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(CSc2nccn2C)CC1.
What is the InChIKey of ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is FFQDQNOLTHRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-3-22-15(21)5-4-14(20)19-9-6-13(7-10-19)12-23-16-17-8-11-18(16)2/h8,11,13H,3-7,9-10,12H2,1-2H3.
What are the key properties of ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 339.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 71800832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).