N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide

C22H17ClN4O4 — CID 91888391

IUPACN-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide
SMILESO=C(NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1Cl
InChIInChI=1S/C22H17ClN4O4/c23-16-5-2-1-4-15(16)21(28)24-9-11-27-10-3-6-17(27)22-25-20(26-31-22)14-7-8-18-19(12-14)30-13-29-18/h1-8,10,12H,9,11,13H2,(H,24,28)
InChIKeyUNBRWYWTXGUVFR-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.02
Rot. Bonds6

About N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide

N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide (PubChem CID 91888391) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide
PubChem CID91888391
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC NameN-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide
SMILESO=C(NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1Cl
InChIInChI=1S/C22H17ClN4O4/c23-16-5-2-1-4-15(16)21(28)24-9-11-27-10-3-6-17(27)22-25-20(26-31-22)14-7-8-18-19(12-14)30-13-29-18/h1-8,10,12H,9,11,13H2,(H,24,28)
InChIKeyUNBRWYWTXGUVFR-UHFFFAOYSA-N
XLogP4.02
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75527156
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
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-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083347
2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]indol-1-yl]acetic acid
CID 56770475
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
3-(1,3-benzodioxol-5-yl)-N-[[3-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 91632242
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5303571

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide (CID 91888391) is N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide is O=C(NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1Cl.
What is the InChIKey of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide?
The InChIKey is UNBRWYWTXGUVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c23-16-5-2-1-4-15(16)21(28)24-9-11-27-10-3-6-17(27)22-25-20(26-31-22)14-7-8-18-19(12-14)30-13-29-18/h1-8,10,12H,9,11,13H2,(H,24,28).
What are the key properties of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide?
N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide has a molecular weight of 436.86 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 91888391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).