4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C22H22FN3O2S — CID 91972856

IUPAC4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccccc2OCc2cccc(F)c2)S1
InChIInChI=1S/C22H22FN3O2S/c1-13(2)26-21-19(22(27)25-26)20(29-14(3)24-21)17-9-4-5-10-18(17)28-12-15-7-6-8-16(23)11-15/h4-11,13,20H,12H2,1-3H3,(H,25,27)
InChIKeyUNKLHDHNRAKKFA-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.36
Rot. Bonds5

About 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 91972856) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID91972856
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccccc2OCc2cccc(F)c2)S1
InChIInChI=1S/C22H22FN3O2S/c1-13(2)26-21-19(22(27)25-26)20(29-14(3)24-21)17-9-4-5-10-18(17)28-12-15-7-6-8-16(23)11-15/h4-11,13,20H,12H2,1-3H3,(H,25,27)
InChIKeyUNKLHDHNRAKKFA-UHFFFAOYSA-N
XLogP5.36
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 91972856) is 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccccc2OCc2cccc(F)c2)S1.
What is the InChIKey of 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is UNKLHDHNRAKKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13(2)26-21-19(22(27)25-26)20(29-14(3)24-21)17-9-4-5-10-18(17)28-12-15-7-6-8-16(23)11-15/h4-11,13,20H,12H2,1-3H3,(H,25,27).
What are the key properties of 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 91972856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).