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

C18H19F2N3O2S — CID 56761446

IUPAC1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCC2)C(c2cccc(OC(F)F)c2)S1
InChIInChI=1S/C18H19F2N3O2S/c1-10-21-16-14(17(24)22-23(16)12-6-2-3-7-12)15(26-10)11-5-4-8-13(9-11)25-18(19)20/h4-5,8-9,12,15,18H,2-3,6-7H2,1H3,(H,22,24)
InChIKeyKRKYVNVFPPDILU-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.78
Rot. Bonds4

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

1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 56761446) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID56761446
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCC2)C(c2cccc(OC(F)F)c2)S1
InChIInChI=1S/C18H19F2N3O2S/c1-10-21-16-14(17(24)22-23(16)12-6-2-3-7-12)15(26-10)11-5-4-8-13(9-11)25-18(19)20/h4-5,8-9,12,15,18H,2-3,6-7H2,1H3,(H,22,24)
InChIKeyKRKYVNVFPPDILU-UHFFFAOYSA-N
XLogP4.78
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 56761446) is 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCCC2)C(c2cccc(OC(F)F)c2)S1.
What is the InChIKey of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is KRKYVNVFPPDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-10-21-16-14(17(24)22-23(16)12-6-2-3-7-12)15(26-10)11-5-4-8-13(9-11)25-18(19)20/h4-5,8-9,12,15,18H,2-3,6-7H2,1H3,(H,22,24).
What are the key properties of 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 379.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[3-(difluoromethoxy)phenyl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 56761446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).