ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate

C17H24N4O3S — CID 95721070

IUPACethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1Cc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C17H24N4O3S/c1-3-14-19-21-15(22)9-12(18-17(21)25-14)11-20-8-6-5-7-13(20)10-16(23)24-4-2/h9,13H,3-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyWBTLAMYRNPUEEK-ZDUSSCGKSA-N
MW364.47 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate

ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate (PubChem CID 95721070) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate
PubChem CID95721070
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Nameethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1Cc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C17H24N4O3S/c1-3-14-19-21-15(22)9-12(18-17(21)25-14)11-20-8-6-5-7-13(20)10-16(23)24-4-2/h9,13H,3-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyWBTLAMYRNPUEEK-ZDUSSCGKSA-N
XLogP2.02
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate (CID 95721070) is ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCCCN1Cc1cc(=O)n2nc(CC)sc2n1.
What is the InChIKey of ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate?
The InChIKey is WBTLAMYRNPUEEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-3-14-19-21-15(22)9-12(18-17(21)25-14)11-20-8-6-5-7-13(20)10-16(23)24-4-2/h9,13H,3-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate?
ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate has a molecular weight of 364.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 95721070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).