N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

C22H23N5O4 — CID 56554967

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIInChI=1S/C22H23N5O4/c28-22(24-16-5-6-18-19(14-16)30-13-3-12-29-18)27-10-7-15(8-11-27)21-25-20(26-31-21)17-4-1-2-9-23-17/h1-2,4-6,9,14-15H,3,7-8,10-13H2,(H,24,28)
InChIKeyXAGIXORIPZIWHF-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.70
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (PubChem CID 56554967) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
PubChem CID56554967
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIInChI=1S/C22H23N5O4/c28-22(24-16-5-6-18-19(14-16)30-13-3-12-29-18)27-10-7-15(8-11-27)21-25-20(26-31-21)17-4-1-2-9-23-17/h1-2,4-6,9,14-15H,3,7-8,10-13H2,(H,24,28)
InChIKeyXAGIXORIPZIWHF-UHFFFAOYSA-N
XLogP3.70
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(propanoylamino)phenyl]-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 56555158
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CID 70721336
N-(1,3-benzodioxol-5-yl)-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769336
N-phenyl-4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 167839568
4-[[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024882
4-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]benzoic acid
CID 167763221
pyridin-2-yl-[(3R)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92577676
2-(methylamino)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120704250
2-phenyl-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 86888454
(2R)-2-amino-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 119870841
[(1S,2R)-2-aminocyclopentyl]-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 124699474
3,4-dihydro-2H-chromen-3-yl-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 154833769

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (CID 56554967) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)N1CCC(c2nc(-c3ccccn3)no2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is XAGIXORIPZIWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c28-22(24-16-5-6-18-19(14-16)30-13-3-12-29-18)27-10-7-15(8-11-27)21-25-20(26-31-21)17-4-1-2-9-23-17/h1-2,4-6,9,14-15H,3,7-8,10-13H2,(H,24,28).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 56554967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).