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

C23H25N5O5 — CID 50818760

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)N(C)CCc2noc(C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)c1
InChIInChI=1S/C23H25N5O5/c1-14-4-6-17(15(2)10-14)25-23(30)28(3)9-8-20-26-22(33-27-20)21(29)24-12-16-5-7-18-19(11-16)32-13-31-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyHFQPKXAIQNRPGM-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.05
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50818760) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50818760
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)N(C)CCc2noc(C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)c1
InChIInChI=1S/C23H25N5O5/c1-14-4-6-17(15(2)10-14)25-23(30)28(3)9-8-20-26-22(33-27-20)21(29)24-12-16-5-7-18-19(11-16)32-13-31-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyHFQPKXAIQNRPGM-UHFFFAOYSA-N
XLogP3.05
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,5-dichlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 46376633
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 45492031
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
N-(1,3-benzodioxol-5-ylmethyl)-8-methyl-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46273683
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818782
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-3-carboxamide
CID 51283562
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 50818760) is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(NC(=O)N(C)CCc2noc(C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HFQPKXAIQNRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-14-4-6-17(15(2)10-14)25-23(30)28(3)9-8-20-26-22(33-27-20)21(29)24-12-16-5-7-18-19(11-16)32-13-31-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.05, 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-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50818760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).