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N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C22H19FN4O4S — CID 50841437

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c1OC
InChIInChI=1S/C22H19FN4O4S/c1-30-16-5-3-4-14(20(16)31-2)10-24-17(28)11-27-12-25-19-18(26-32-21(19)22(27)29)13-6-8-15(23)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,24,28)
InChIKeyPMUUCPULRGSYBJ-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.99
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50841437) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID50841437
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c1OC
InChIInChI=1S/C22H19FN4O4S/c1-30-16-5-3-4-14(20(16)31-2)10-24-17(28)11-27-12-25-19-18(26-32-21(19)22(27)29)13-6-8-15(23)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,24,28)
InChIKeyPMUUCPULRGSYBJ-UHFFFAOYSA-N
XLogP2.99
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50841437) is N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(F)cc4)nsc3c2=O)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is PMUUCPULRGSYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-30-16-5-3-4-14(20(16)31-2)10-24-17(28)11-27-12-25-19-18(26-32-21(19)22(27)29)13-6-8-15(23)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,24,28).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 454.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50841437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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