(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C21H27N3O2S — CID 97037529

IUPAC(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCC2)[C@@H](c2cccc(OC(C)C)c2)S1
InChIInChI=1S/C21H27N3O2S/c1-13(2)26-17-11-7-8-15(12-17)19-18-20(22-14(3)27-19)24(23-21(18)25)16-9-5-4-6-10-16/h7-8,11-13,16,19H,4-6,9-10H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyLJSJAOSIJIJXDM-LJQANCHMSA-N
MW385.53 g/mol
LogP5.35
Rot. Bonds4

About (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97037529) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97037529
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C2CCCCC2)[C@@H](c2cccc(OC(C)C)c2)S1
InChIInChI=1S/C21H27N3O2S/c1-13(2)26-17-11-7-8-15(12-17)19-18-20(22-14(3)27-19)24(23-21(18)25)16-9-5-4-6-10-16/h7-8,11-13,16,19H,4-6,9-10H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyLJSJAOSIJIJXDM-LJQANCHMSA-N
XLogP5.35
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-cycloheptyl-6-methyl-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037646
(4S)-4-[3-(difluoromethoxy)phenyl]-6-methyl-1-(oxan-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264709
1-cyclohexyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763006
1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761865
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
(4R)-4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037585
methyl 4-[(4R)-1-cyclohexyl-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoate
CID 97037555
4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972835
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972825

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97037529) is (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C2CCCCC2)[C@@H](c2cccc(OC(C)C)c2)S1.
What is the InChIKey of (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is LJSJAOSIJIJXDM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-13(2)26-17-11-7-8-15(12-17)19-18-20(22-14(3)27-19)24(23-21(18)25)16-9-5-4-6-10-16/h7-8,11-13,16,19H,4-6,9-10H2,1-3H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 385.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-6-methyl-4-(3-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97037529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).