7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H19N3O3S — CID 70720602

IUPAC7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN3CCOCC(CO)C3)nc2s1
InChIInChI=1S/C14H19N3O3S/c1-10-5-17-13(19)4-12(15-14(17)21-10)7-16-2-3-20-9-11(6-16)8-18/h4-5,11,18H,2-3,6-9H2,1H3
InChIKeyISFPMXTXCAWHSK-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.51
Rot. Bonds3

About 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 70720602) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID70720602
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cn2c(=O)cc(CN3CCOCC(CO)C3)nc2s1
InChIInChI=1S/C14H19N3O3S/c1-10-5-17-13(19)4-12(15-14(17)21-10)7-16-2-3-20-9-11(6-16)8-18/h4-5,11,18H,2-3,6-9H2,1H3
InChIKeyISFPMXTXCAWHSK-UHFFFAOYSA-N
XLogP0.51
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 70720602) is 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cn2c(=O)cc(CN3CCOCC(CO)C3)nc2s1.
What is the InChIKey of 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ISFPMXTXCAWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10-5-17-13(19)4-12(15-14(17)21-10)7-16-2-3-20-9-11(6-16)8-18/h4-5,11,18H,2-3,6-9H2,1H3.
What are the key properties of 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 309.39 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 70720602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).