1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C19H21F2N3O3S — CID 56762199

IUPAC1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O3S/c1-10-22-17-15(18(25)23-24(17)12-5-3-4-6-12)16(28-10)11-7-8-13(27-19(20)21)14(9-11)26-2/h7-9,12,16,19H,3-6H2,1-2H3,(H,23,25)
InChIKeyFXVZXBIOQQEING-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.79
Rot. Bonds5

About 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 56762199) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID56762199
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O3S/c1-10-22-17-15(18(25)23-24(17)12-5-3-4-6-12)16(28-10)11-7-8-13(27-19(20)21)14(9-11)26-2/h7-9,12,16,19H,3-6H2,1-2H3,(H,23,25)
InChIKeyFXVZXBIOQQEING-UHFFFAOYSA-N
XLogP4.79
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 56762199) is 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)ccc1OC(F)F.
What is the InChIKey of 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is FXVZXBIOQQEING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c1-10-22-17-15(18(25)23-24(17)12-5-3-4-6-12)16(28-10)11-7-8-13(27-19(20)21)14(9-11)26-2/h7-9,12,16,19H,3-6H2,1-2H3,(H,23,25).
What are the key properties of 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 409.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 56762199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).