N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide

C24H26N6O3 — CID 56577064

IUPACN'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide
SMILESCC(C)C(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1nc(-c2ccncc2)no1
InChIInChI=1S/C24H26N6O3/c1-17(2)22(24-28-23(29-33-24)18-11-14-26-15-12-18)27-20(31)9-10-21(32)30(16-6-13-25)19-7-4-3-5-8-19/h3-5,7-8,11-12,14-15,17,22H,6,9-10,16H2,1-2H3,(H,27,31)
InChIKeyXXNJDOLLKHEYKE-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.67
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide (PubChem CID 56577064) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide
PubChem CID56577064
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide
SMILESCC(C)C(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1nc(-c2ccncc2)no1
InChIInChI=1S/C24H26N6O3/c1-17(2)22(24-28-23(29-33-24)18-11-14-26-15-12-18)27-20(31)9-10-21(32)30(16-6-13-25)19-7-4-3-5-8-19/h3-5,7-8,11-12,14-15,17,22H,6,9-10,16H2,1-2H3,(H,27,31)
InChIKeyXXNJDOLLKHEYKE-UHFFFAOYSA-N
XLogP3.67
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide (CID 56577064) is N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide is CC(C)C(NC(=O)CCC(=O)N(CCC#N)c1ccccc1)c1nc(-c2ccncc2)no1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide?
The InChIKey is XXNJDOLLKHEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-17(2)22(24-28-23(29-33-24)18-11-14-26-15-12-18)27-20(31)9-10-21(32)30(16-6-13-25)19-7-4-3-5-8-19/h3-5,7-8,11-12,14-15,17,22H,6,9-10,16H2,1-2H3,(H,27,31).
What are the key properties of N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide has a molecular weight of 446.51 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56577064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).