7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C23H22FN3O3S — CID 50802704

IUPAC7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)n3c(-c4ccc(F)cc4)csc3n2)cc1OC
InChIInChI=1S/C23H22FN3O3S/c1-26(12-15-4-9-20(29-2)21(10-15)30-3)13-18-11-22(28)27-19(14-31-23(27)25-18)16-5-7-17(24)8-6-16/h4-11,14H,12-13H2,1-3H3
InChIKeySHAFOLAWSXZZTH-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.21
Rot. Bonds7

About 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802704) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID50802704
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN(C)Cc2cc(=O)n3c(-c4ccc(F)cc4)csc3n2)cc1OC
InChIInChI=1S/C23H22FN3O3S/c1-26(12-15-4-9-20(29-2)21(10-15)30-3)13-18-11-22(28)27-19(14-31-23(27)25-18)16-5-7-17(24)8-6-16/h4-11,14H,12-13H2,1-3H3
InChIKeySHAFOLAWSXZZTH-UHFFFAOYSA-N
XLogP4.21
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46382076
7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46357900
7-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17400460
7-[[(4-methoxyphenyl)methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458009
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8552516
methyl 3-(3,4-dimethoxyphenyl)-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxylate
CID 54109387
7-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803683
7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50802654
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-N-methylfuran-2-carboxamide
CID 18111620

Frequently Asked Questions

What is the IUPAC name of 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 50802704) is 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1ccc(CN(C)Cc2cc(=O)n3c(-c4ccc(F)cc4)csc3n2)cc1OC.
What is the InChIKey of 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SHAFOLAWSXZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-26(12-15-4-9-20(29-2)21(10-15)30-3)13-18-11-22(28)27-19(14-31-23(27)25-18)16-5-7-17(24)8-6-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 439.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).