3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H19N3O2S — CID 16867715

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CC1CSc2nccc(=O)n21)N1CCCCCC1
InChIInChI=1S/C14H19N3O2S/c18-12-5-6-15-14-17(12)11(10-20-14)9-13(19)16-7-3-1-2-4-8-16/h5-6,11H,1-4,7-10H2
InChIKeyCWRYQDSOABLVNU-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.68
Rot. Bonds2

About 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 16867715) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID16867715
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(CC1CSc2nccc(=O)n21)N1CCCCCC1
InChIInChI=1S/C14H19N3O2S/c18-12-5-6-15-14-17(12)11(10-20-14)9-13(19)16-7-3-1-2-4-8-16/h5-6,11H,1-4,7-10H2
InChIKeyCWRYQDSOABLVNU-UHFFFAOYSA-N
XLogP1.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 16867715) is 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(CC1CSc2nccc(=O)n21)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CWRYQDSOABLVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c18-12-5-6-15-14-17(12)11(10-20-14)9-13(19)16-7-3-1-2-4-8-16/h5-6,11H,1-4,7-10H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 293.39 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 16867715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).