N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

C19H19N5O4 — CID 55491882

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C19H19N5O4/c1-13(15-4-3-5-16(12-15)24(26)27)23(2)18(25)7-6-17-21-19(22-28-17)14-8-10-20-11-9-14/h3-5,8-13H,6-7H2,1-2H3
InChIKeyFQNVLEOUKKDALM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.19
Rot. Bonds7

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 55491882) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID55491882
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCc1nc(-c2ccncc2)no1
InChIInChI=1S/C19H19N5O4/c1-13(15-4-3-5-16(12-15)24(26)27)23(2)18(25)7-6-17-21-19(22-28-17)14-8-10-20-11-9-14/h3-5,8-13H,6-7H2,1-2H3
InChIKeyFQNVLEOUKKDALM-UHFFFAOYSA-N
XLogP3.19
TPSA115.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
CID 27336067
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9076794
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599
2-[methyl-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 119358642
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 55877491
N-benzhydryl-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46546217
N-methyl-N-[(2-methylphenyl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30533862
N-benzyl-N-methyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46537162
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46588539
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 26695390
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 55491882) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCc1nc(-c2ccncc2)no1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is FQNVLEOUKKDALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-13(15-4-3-5-16(12-15)24(26)27)23(2)18(25)7-6-17-21-19(22-28-17)14-8-10-20-11-9-14/h3-5,8-13H,6-7H2,1-2H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 381.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 55491882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).