(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C20H25N3O5S — CID 97266037

IUPAC(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc1OC
InChIInChI=1S/C20H25N3O5S/c1-11-21-19-17(20(24)22-23(19)12-5-7-28-8-6-12)18(29-11)13-9-15(26-3)16(27-4)10-14(13)25-2/h9-10,12,18H,5-8H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyLHDCDEDULVNLPA-SFHVURJKSA-N
MW419.50 g/mol
LogP3.44
Rot. Bonds5

About (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97266037) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97266037
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc1OC
InChIInChI=1S/C20H25N3O5S/c1-11-21-19-17(20(24)22-23(19)12-5-7-28-8-6-12)18(29-11)13-9-15(26-3)16(27-4)10-14(13)25-2/h9-10,12,18H,5-8H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyLHDCDEDULVNLPA-SFHVURJKSA-N
XLogP3.44
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclohexyl-4-(2,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762649
(4R)-1-cyclopentyl-6-methyl-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392184
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763206
(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392150
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
(4R)-6-methyl-1-(oxan-4-yl)-4-quinoxalin-6-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97265554
(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391819
(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264709
(4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97263851
(4R)-4-(2,3-dimethoxyphenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267010
(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97266037) is (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc(OC)c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCOCC2)cc1OC.
What is the InChIKey of (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is LHDCDEDULVNLPA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-11-21-19-17(20(24)22-23(19)12-5-7-28-8-6-12)18(29-11)13-9-15(26-3)16(27-4)10-14(13)25-2/h9-10,12,18H,5-8H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 419.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97266037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).