7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H20N4O2S — CID 47073330

IUPAC7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2nc(C)sc2n1)C(C)c1cc2ccccc2o1
InChIInChI=1S/C19H20N4O2S/c1-4-22(12(2)17-9-14-7-5-6-8-16(14)25-17)11-15-10-18(24)23-19(20-15)26-13(3)21-23/h5-10,12H,4,11H2,1-3H3
InChIKeyXSRHKEBVOKRNEK-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.79
Rot. Bonds5

About 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47073330) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47073330
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1cc(=O)n2nc(C)sc2n1)C(C)c1cc2ccccc2o1
InChIInChI=1S/C19H20N4O2S/c1-4-22(12(2)17-9-14-7-5-6-8-16(14)25-17)11-15-10-18(24)23-19(20-15)26-13(3)21-23/h5-10,12H,4,11H2,1-3H3
InChIKeyXSRHKEBVOKRNEK-UHFFFAOYSA-N
XLogP3.79
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 166184072
7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94821308
7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51105615
1-(1-benzofuran-2-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 86843175
2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 95295827
2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47060072
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylpropanoate
CID 20946290
7-[[(4-ethoxyphenyl)methyl-propylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803527
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-3-methylbutanamide
CID 60574738
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285
ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate
CID 51964388
2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 62015995

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47073330) is 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1cc(=O)n2nc(C)sc2n1)C(C)c1cc2ccccc2o1.
What is the InChIKey of 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XSRHKEBVOKRNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-4-22(12(2)17-9-14-7-5-6-8-16(14)25-17)11-15-10-18(24)23-19(20-15)26-13(3)21-23/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 368.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(1-benzofuran-2-yl)ethyl-ethylamino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47073330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).