7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H17N3O2S — CID 99822634

IUPAC7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@H](NCc1cc(=O)n2ccsc2n1)[C@@H]1COc2ccccc21
InChIInChI=1S/C17H17N3O2S/c1-11(14-10-22-15-5-3-2-4-13(14)15)18-9-12-8-16(21)20-6-7-23-17(20)19-12/h2-8,11,14,18H,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyFLNGTJGLSLPZKJ-FZMZJTMJSA-N
MW327.41 g/mol
LogP2.41
Rot. Bonds4

About 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 99822634) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID99822634
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC[C@H](NCc1cc(=O)n2ccsc2n1)[C@@H]1COc2ccccc21
InChIInChI=1S/C17H17N3O2S/c1-11(14-10-22-15-5-3-2-4-13(14)15)18-9-12-8-16(21)20-6-7-23-17(20)19-12/h2-8,11,14,18H,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyFLNGTJGLSLPZKJ-FZMZJTMJSA-N
XLogP2.41
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

7-[[[(1R)-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2714007
7-(methylaminomethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127002284
7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8834228
7-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 71937973
7-[[(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127744403
7-[[[(1S)-1-[(2R)-oxolan-2-yl]propyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 129398378
(4R)-3'-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 9105431
1-(2,3-dihydro-1-benzofuran-3-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 86789866
7-[[cyclopentyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51282017
7-[[cyclohexyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4238274
7-[[cyclopropyl-[(1R)-1-cyclopropylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51655644
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
CID 71967567

Frequently Asked Questions

What is the IUPAC name of 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 99822634) is 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C[C@H](NCc1cc(=O)n2ccsc2n1)[C@@H]1COc2ccccc21.
What is the InChIKey of 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FLNGTJGLSLPZKJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11(14-10-22-15-5-3-2-4-13(14)15)18-9-12-8-16(21)20-6-7-23-17(20)19-12/h2-8,11,14,18H,9-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 327.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 99822634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).