3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one

C19H24N4O4 — CID 50981196

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCNCc2noc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C19H24N4O4/c1-13-3-2-8-23(11-13)18(24)6-7-20-10-17-21-19(27-22-17)14-4-5-15-16(9-14)26-12-25-15/h4-5,9,13,20H,2-3,6-8,10-12H2,1H3
InChIKeyPKWZQFTWVVPESE-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.20
Rot. Bonds6

About 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one

3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 50981196) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID50981196
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCNCc2noc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C19H24N4O4/c1-13-3-2-8-23(11-13)18(24)6-7-20-10-17-21-19(27-22-17)14-4-5-15-16(9-14)26-12-25-15/h4-5,9,13,20H,2-3,6-8,10-12H2,1H3
InChIKeyPKWZQFTWVVPESE-UHFFFAOYSA-N
XLogP2.20
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-fluoro-2-methylphenyl)methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 50956361
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5223813
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97126062
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 113225005
1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 135112950
[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110336870
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 46995458
1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
CID 118796007
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one (CID 50981196) is 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one is CC1CCCN(C(=O)CCNCc2noc(-c3ccc4c(c3)OCO4)n2)C1.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is PKWZQFTWVVPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13-3-2-8-23(11-13)18(24)6-7-20-10-17-21-19(27-22-17)14-4-5-15-16(9-14)26-12-25-15/h4-5,9,13,20H,2-3,6-8,10-12H2,1H3.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one?
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 372.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 50981196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).