N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H19Cl2N5O5 — CID 46376633

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(CCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H19Cl2N5O5/c1-28(21(30)25-15-9-13(22)3-4-14(15)23)7-6-18-26-20(33-27-18)19(29)24-10-12-2-5-16-17(8-12)32-11-31-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,29)(H,25,30)
InChIKeyKAHSYZXXCQZICL-UHFFFAOYSA-N
MW492.32 g/mol
LogP3.74
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 46376633) has the molecular formula C21H19Cl2N5O5 and a molecular weight of 492.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID46376633
Molecular FormulaC21H19Cl2N5O5
Molecular Weight492.32 g/mol
Exact Mass491.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(CCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H19Cl2N5O5/c1-28(21(30)25-15-9-13(22)3-4-14(15)23)7-6-18-26-20(33-27-18)19(29)24-10-12-2-5-16-17(8-12)32-11-31-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,29)(H,25,30)
InChIKeyKAHSYZXXCQZICL-UHFFFAOYSA-N
XLogP3.74
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818760
2-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)acetamide
CID 41107875
3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 45492031
N-benzyl-3-[2-[(4-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818937
N-benzyl-3-[2-[(3-chlorobenzoyl)-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 46376628
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 46376633) is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CN(CCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KAHSYZXXCQZICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O5/c1-28(21(30)25-15-9-13(22)3-4-14(15)23)7-6-18-26-20(33-27-18)19(29)24-10-12-2-5-16-17(8-12)32-11-31-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 492.32 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 46376633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).