N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C22H22N4O6S — CID 53130602

IUPACN-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCS(=O)(=O)N1CCC(c2noc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)n2)CC1
InChIInChI=1S/C22H22N4O6S/c1-33(28,29)26-9-7-14(8-10-26)20-24-22(32-25-20)16-3-2-4-17(11-16)23-21(27)15-5-6-18-19(12-15)31-13-30-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,27)
InChIKeyOWFNWTQJKFLPIK-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.86
Rot. Bonds5

About N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 53130602) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID53130602
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC NameN-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCS(=O)(=O)N1CCC(c2noc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)n2)CC1
InChIInChI=1S/C22H22N4O6S/c1-33(28,29)26-9-7-14(8-10-26)20-24-22(32-25-20)16-3-2-4-17(11-16)23-21(27)15-5-6-18-19(12-15)31-13-30-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,27)
InChIKeyOWFNWTQJKFLPIK-UHFFFAOYSA-N
XLogP2.86
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 53130603
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110643698
N-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828830
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
N-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 71797933
1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7151281
N-[3-(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42737773

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 53130602) is N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CS(=O)(=O)N1CCC(c2noc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)n2)CC1.
What is the InChIKey of N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OWFNWTQJKFLPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-33(28,29)26-9-7-14(8-10-26)20-24-22(32-25-20)16-3-2-4-17(11-16)23-21(27)15-5-6-18-19(12-15)31-13-30-18/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,27).
What are the key properties of N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 53130602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).