3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate

C21H22N4O4 — CID 55568394

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C21H22N4O4/c1-15-6-2-3-8-17(15)21(27)23-12-10-19(26)28-13-5-9-18-24-20(25-29-18)16-7-4-11-22-14-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,23,27)
InChIKeyXKTHNAQBYFMCAO-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.74
Rot. Bonds9

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 55568394) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID55568394
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C21H22N4O4/c1-15-6-2-3-8-17(15)21(27)23-12-10-19(26)28-13-5-9-18-24-20(25-29-18)16-7-4-11-22-14-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,23,27)
InChIKeyXKTHNAQBYFMCAO-UHFFFAOYSA-N
XLogP2.74
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 55568956
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55568006
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 33091507
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420
4-methyl-N-[3-oxo-3-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethylamino]propyl]benzamide
CID 91772799
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
CID 55568618
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55568697
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 55567944
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55487816
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55568729

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate (CID 55568394) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate is Cc1ccccc1C(=O)NCCC(=O)OCCCc1nc(-c2cccnc2)no1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is XKTHNAQBYFMCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-6-2-3-8-17(15)21(27)23-12-10-19(26)28-13-5-9-18-24-20(25-29-18)16-7-4-11-22-14-16/h2-4,6-8,11,14H,5,9-10,12-13H2,1H3,(H,23,27).
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 394.43 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 55568394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).