ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C20H25ClN4O6S — CID 3682422

IUPACethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=O)CSCC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H25ClN4O6S/c1-2-30-19(28)15-10-31-20(29)25(15)14-5-7-24(8-6-14)18(27)12-32-11-17(26)23-16-4-3-13(21)9-22-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3,(H,22,23,26)
InChIKeyFIDOMNDGIVTAFS-UHFFFAOYSA-N
MW484.96 g/mol
LogP1.78
Rot. Bonds8

About ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 3682422) has the molecular formula C20H25ClN4O6S and a molecular weight of 484.96 g/mol. Its IUPAC name is ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID3682422
Molecular FormulaC20H25ClN4O6S
Molecular Weight484.96 g/mol
Exact Mass484.12
IUPAC Nameethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=O)CSCC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H25ClN4O6S/c1-2-30-19(28)15-10-31-20(29)25(15)14-5-7-24(8-6-14)18(27)12-32-11-17(26)23-16-4-3-13(21)9-22-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3,(H,22,23,26)
InChIKeyFIDOMNDGIVTAFS-UHFFFAOYSA-N
XLogP1.78
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 3682422) is ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is CCOC(=O)C1COC(=O)N1C1CCN(C(=O)CSCC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is FIDOMNDGIVTAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O6S/c1-2-30-19(28)15-10-31-20(29)25(15)14-5-7-24(8-6-14)18(27)12-32-11-17(26)23-16-4-3-13(21)9-22-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3,(H,22,23,26).
What are the key properties of ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3682422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).