ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate

C15H20N4O3S — CID 94413315

IUPACethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1
InChIInChI=1S/C15H20N4O3S/c1-3-22-14(21)12-6-4-5-7-18(12)9-11-8-13(20)19-15(16-11)23-10(2)17-19/h8,12H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyDCHUALKCWQBPSX-GFCCVEGCSA-N
MW336.42 g/mol
LogP1.38
Rot. Bonds4

About ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate

ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate (PubChem CID 94413315) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
PubChem CID94413315
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Nameethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1
InChIInChI=1S/C15H20N4O3S/c1-3-22-14(21)12-6-4-5-7-18(12)9-11-8-13(20)19-15(16-11)23-10(2)17-19/h8,12H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyDCHUALKCWQBPSX-GFCCVEGCSA-N
XLogP1.38
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate (CID 94413315) is ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1.
What is the InChIKey of ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
The InChIKey is DCHUALKCWQBPSX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-22-14(21)12-6-4-5-7-18(12)9-11-8-13(20)19-15(16-11)23-10(2)17-19/h8,12H,3-7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate?
ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 94413315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).