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

C21H27N3O4S — CID 91972827

IUPAC1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4S/c1-12-22-20-17(21(25)23-24(20)14-8-6-5-7-9-14)19(29-12)13-10-15(26-2)18(28-4)16(11-13)27-3/h10-11,14,19H,5-9H2,1-4H3,(H,23,25)
InChIKeyAYDJGXBTSNSDBT-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.59
Rot. Bonds5

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

1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 91972827) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID91972827
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4S/c1-12-22-20-17(21(25)23-24(20)14-8-6-5-7-9-14)19(29-12)13-10-15(26-2)18(28-4)16(11-13)27-3/h10-11,14,19H,5-9H2,1-4H3,(H,23,25)
InChIKeyAYDJGXBTSNSDBT-UHFFFAOYSA-N
XLogP4.59
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 91972827) is 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is AYDJGXBTSNSDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-12-22-20-17(21(25)23-24(20)14-8-6-5-7-9-14)19(29-12)13-10-15(26-2)18(28-4)16(11-13)27-3/h10-11,14,19H,5-9H2,1-4H3,(H,23,25).
What are the key properties of 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 417.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 91972827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).