N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide

C22H24FN5O3 — CID 56503123

IUPACN'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)c(C)c1
InChIInChI=1S/C22H24FN5O3/c1-13-4-7-18(15(3)10-13)24-12-20(30)27-26-19(29)8-9-21-25-22(28-31-21)16-6-5-14(2)17(23)11-16/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyIEWDDETYRRDUES-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.99
Rot. Bonds7

About N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide

N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide (PubChem CID 56503123) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
PubChem CID56503123
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC NameN'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)c(C)c1
InChIInChI=1S/C22H24FN5O3/c1-13-4-7-18(15(3)10-13)24-12-20(30)27-26-19(29)8-9-21-25-22(28-31-21)16-6-5-14(2)17(23)11-16/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyIEWDDETYRRDUES-UHFFFAOYSA-N
XLogP2.99
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide
CID 55407391
N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyphenyl)propanamide
CID 51089496
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)propanamide
CID 100759349
N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide
CID 56502481
N-(4-acetylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60547348
N-(4-bromo-3-methylphenyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55924078
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331338
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447019
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-iodophenyl)propanamide
CID 55925235
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100759355
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide?
The IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide (CID 56503123) is N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide.
What is the SMILES notation for N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide?
The canonical SMILES for N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide is Cc1ccc(NCC(=O)NNC(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide?
The InChIKey is IEWDDETYRRDUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13-4-7-18(15(3)10-13)24-12-20(30)27-26-19(29)8-9-21-25-22(28-31-21)16-6-5-14(2)17(23)11-16/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide?
N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide has a molecular weight of 425.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide is sourced from PubChem (CID 56503123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).