4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H25N3O4S — CID 662274

IUPAC4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C21H25N3O4S/c1-12-18-19(13-4-5-15-16(8-13)27-11-26-15)29-10-17(25)22-20(18)24(23-12)14-6-7-28-21(2,3)9-14/h4-5,8,14,19H,6-7,9-11H2,1-3H3,(H,22,25)
InChIKeyLDWFOVNOWKVAII-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.83
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 662274) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID662274
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C21H25N3O4S/c1-12-18-19(13-4-5-15-16(8-13)27-11-26-15)29-10-17(25)22-20(18)24(23-12)14-6-7-28-21(2,3)9-14/h4-5,8,14,19H,6-7,9-11H2,1-3H3,(H,22,25)
InChIKeyLDWFOVNOWKVAII-UHFFFAOYSA-N
XLogP3.83
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-methoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3292758
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(4-isopropoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e] [1,4]thiazepin-7-one
CID 3830462
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
4-(1,3-Benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
CID 665135
4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 2967233
4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3734021
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3781011
4-(3-Methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546835
4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2929168
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 4519318
4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632372

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 662274) is 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LDWFOVNOWKVAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-12-18-19(13-4-5-15-16(8-13)27-11-26-15)29-10-17(25)22-20(18)24(23-12)14-6-7-28-21(2,3)9-14/h4-5,8,14,19H,6-7,9-11H2,1-3H3,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 415.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 662274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).