ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate

C16H21N3O4S — CID 16867722

IUPACethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC2CSc3nccc(=O)n32)C1
InChIInChI=1S/C16H21N3O4S/c1-2-23-15(22)11-4-3-7-18(9-11)14(21)8-12-10-24-16-17-6-5-13(20)19(12)16/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyBAGSSCFTJVEGKU-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.08
Rot. Bonds4

About ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate (PubChem CID 16867722) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate
PubChem CID16867722
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC2CSc3nccc(=O)n32)C1
InChIInChI=1S/C16H21N3O4S/c1-2-23-15(22)11-4-3-7-18(9-11)14(21)8-12-10-24-16-17-6-5-13(20)19(12)16/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyBAGSSCFTJVEGKU-UHFFFAOYSA-N
XLogP1.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate (CID 16867722) is ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2CSc3nccc(=O)n32)C1.
What is the InChIKey of ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is BAGSSCFTJVEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-23-15(22)11-4-3-7-18(9-11)14(21)8-12-10-24-16-17-6-5-13(20)19(12)16/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 16867722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).