3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H17ClN4O6 — CID 17083347

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H17ClN4O6/c1-28-14-5-3-12(21)9-13(14)18(26)22-6-7-23-19(27)20-24-17(25-31-20)11-2-4-15-16(8-11)30-10-29-15/h2-5,8-9H,6-7,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyJGXDHTAOIYUYOJ-UHFFFAOYSA-N
MW444.83 g/mol
LogP2.29
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083347) has the molecular formula C20H17ClN4O6 and a molecular weight of 444.83 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083347
Molecular FormulaC20H17ClN4O6
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H17ClN4O6/c1-28-14-5-3-12(21)9-13(14)18(26)22-6-7-23-19(27)20-24-17(25-31-20)11-2-4-15-16(8-11)30-10-29-15/h2-5,8-9H,6-7,10H2,1H3,(H,22,26)(H,23,27)
InChIKeyJGXDHTAOIYUYOJ-UHFFFAOYSA-N
XLogP2.29
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084276
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083342
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734
N-[2-[(2-chlorobenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083533
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083473
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5303571
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083888
3-(5-chloro-2-methoxyphenyl)-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083534

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083347) is 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JGXDHTAOIYUYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O6/c1-28-14-5-3-12(21)9-13(14)18(26)22-6-7-23-19(27)20-24-17(25-31-20)11-2-4-15-16(8-11)30-10-29-15/h2-5,8-9H,6-7,10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 444.83 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).