7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H19N3O2S — CID 100671696

IUPAC7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN(C[C@H]2CCOC2)c2ccccc2)nc2sccn12
InChIInChI=1S/C18H19N3O2S/c22-17-10-15(19-18-21(17)7-9-24-18)12-20(11-14-6-8-23-13-14)16-4-2-1-3-5-16/h1-5,7,9-10,14H,6,8,11-13H2/t14-/m1/s1
InChIKeyZMXVDEGAFORUKF-CQSZACIVSA-N
MW341.44 g/mol
LogP2.80
Rot. Bonds5

About 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 100671696) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID100671696
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN(C[C@H]2CCOC2)c2ccccc2)nc2sccn12
InChIInChI=1S/C18H19N3O2S/c22-17-10-15(19-18-21(17)7-9-24-18)12-20(11-14-6-8-23-13-14)16-4-2-1-3-5-16/h1-5,7,9-10,14H,6,8,11-13H2/t14-/m1/s1
InChIKeyZMXVDEGAFORUKF-CQSZACIVSA-N
XLogP2.80
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 100671696) is 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN(C[C@H]2CCOC2)c2ccccc2)nc2sccn12.
What is the InChIKey of 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZMXVDEGAFORUKF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-17-10-15(19-18-21(17)7-9-24-18)12-20(11-14-6-8-23-13-14)16-4-2-1-3-5-16/h1-5,7,9-10,14H,6,8,11-13H2/t14-/m1/s1.
What are the key properties of 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 341.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 100671696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).