7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H16FN3OS — CID 47005785

IUPAC7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CNC(C)c3cccc(F)c3)cc(=O)n12
InChIInChI=1S/C16H16FN3OS/c1-10-9-22-16-19-14(7-15(21)20(10)16)8-18-11(2)12-4-3-5-13(17)6-12/h3-7,9,11,18H,8H2,1-2H3
InChIKeyLEZSFSVQGVJKQQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.05
Rot. Bonds4

About 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47005785) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47005785
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CNC(C)c3cccc(F)c3)cc(=O)n12
InChIInChI=1S/C16H16FN3OS/c1-10-9-22-16-19-14(7-15(21)20(10)16)8-18-11(2)12-4-3-5-13(17)6-12/h3-7,9,11,18H,8H2,1-2H3
InChIKeyLEZSFSVQGVJKQQ-UHFFFAOYSA-N
XLogP3.05
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92828595
3-methyl-7-[[[(1R)-2-morpholin-4-yl-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9451764
(1S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365728
(1S)-N-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369959
7-[[2,4-di(propan-2-yl)anilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 56808662
2-cyclopropyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
CID 62696181
(1S)-1-(3-chlorophenyl)-N-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 81362064
7-[[3-[(4-fluorophenyl)methoxy]anilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51113615
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51471583
7-[[[(1R)-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2714007
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-fluorobenzoyl)amino]benzoate
CID 46343476

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47005785) is 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CNC(C)c3cccc(F)c3)cc(=O)n12.
What is the InChIKey of 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LEZSFSVQGVJKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-10-9-22-16-19-14(7-15(21)20(10)16)8-18-11(2)12-4-3-5-13(17)6-12/h3-7,9,11,18H,8H2,1-2H3.
What are the key properties of 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 317.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47005785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).