N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide

C20H23N5O3S — CID 56502481

IUPACN'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCCc2nc(-c3cccs3)no2)c(C)c1
InChIInChI=1S/C20H23N5O3S/c1-13-8-9-15(14(2)11-13)21-12-18(27)24-23-17(26)6-3-7-19-22-20(25-28-19)16-5-4-10-29-16/h4-5,8-11,21H,3,6-7,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyIMUZOODQCGURDT-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.00
Rot. Bonds8

About N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide

N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide (PubChem CID 56502481) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide
PubChem CID56502481
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCCc2nc(-c3cccs3)no2)c(C)c1
InChIInChI=1S/C20H23N5O3S/c1-13-8-9-15(14(2)11-13)21-12-18(27)24-23-17(26)6-3-7-19-22-20(25-28-19)16-5-4-10-29-16/h4-5,8-11,21H,3,6-7,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyIMUZOODQCGURDT-UHFFFAOYSA-N
XLogP3.00
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethoxy-2-methylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38910698
N-(2,3-dimethylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612290
N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
CID 56503123
N'-[2-(2,4-dimethylanilino)acetyl]-2-thiophen-2-yl-1,3-thiazole-4-carbohydrazide
CID 55439956
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 60548847
N-(2-fluoro-5-methylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 36666041
N-(2,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2981927
3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]butanoic acid
CID 119169883
2-(4-methylphenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144259
N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]phenyl]benzamide
CID 55924013
(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119193820
N-[2-(ethylaminomethyl)phenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119440771

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide?
The IUPAC name of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide (CID 56502481) is N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide.
What is the SMILES notation for N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide?
The canonical SMILES for N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide is Cc1ccc(NCC(=O)NNC(=O)CCCc2nc(-c3cccs3)no2)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide?
The InChIKey is IMUZOODQCGURDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-8-9-15(14(2)11-13)21-12-18(27)24-23-17(26)6-3-7-19-22-20(25-28-19)16-5-4-10-29-16/h4-5,8-11,21H,3,6-7,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide?
N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide has a molecular weight of 413.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylanilino)acetyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanehydrazide is sourced from PubChem (CID 56502481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).