N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C26H22N4O6S — CID 41066800

IUPACN-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H22N4O6S/c31-24(27-26-29-28-25(36-26)23-16-34-21-7-3-4-8-22(21)35-23)18-9-11-20(12-10-18)37(32,33)30-14-13-17-5-1-2-6-19(17)15-30/h1-12,23H,13-16H2,(H,27,29,31)/t23-/m1/s1
InChIKeyZNENPVLPQJHPOW-HSZRJFAPSA-N
MW518.55 g/mol
LogP3.58
Rot. Bonds5

About N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 41066800) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID41066800
Molecular FormulaC26H22N4O6S
Molecular Weight518.55 g/mol
Exact Mass518.13
IUPAC NameN-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H22N4O6S/c31-24(27-26-29-28-25(36-26)23-16-34-21-7-3-4-8-22(21)35-23)18-9-11-20(12-10-18)37(32,33)30-14-13-17-5-1-2-6-19(17)15-30/h1-12,23H,13-16H2,(H,27,29,31)/t23-/m1/s1
InChIKeyZNENPVLPQJHPOW-HSZRJFAPSA-N
XLogP3.58
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide with MolForge

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Related Compounds

4-acetyl-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3400052
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4188139
4-[butyl(methyl)sulfamoyl]-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4170406
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4151913
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16831180
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44922063
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975113
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2158937
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43975638
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 7158202
N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
CID 8017592

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 41066800) is N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1nnc([C@H]2COc3ccccc3O2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is ZNENPVLPQJHPOW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22N4O6S/c31-24(27-26-29-28-25(36-26)23-16-34-21-7-3-4-8-22(21)35-23)18-9-11-20(12-10-18)37(32,33)30-14-13-17-5-1-2-6-19(17)15-30/h1-12,23H,13-16H2,(H,27,29,31)/t23-/m1/s1.
What are the key properties of N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 518.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 41066800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).