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

C15H20N4O3S — CID 9444835

IUPACethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyNDJITMSXDVXMBL-LLVKDONJSA-N
MW336.42 g/mol
LogP1.23
Rot. Bonds4

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

ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 9444835) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
PubChem CID9444835
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Nameethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyNDJITMSXDVXMBL-LLVKDONJSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate (CID 9444835) is ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2nn3c(=O)cc(C)nc3s2)C1.
What is the InChIKey of ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is NDJITMSXDVXMBL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-22-14(21)11-5-4-6-18(8-11)9-12-17-19-13(20)7-10(2)16-15(19)23-12/h7,11H,3-6,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 9444835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).