4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide

C21H21N7O2 — CID 131949873

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
SMILESCc1cccc(-c2noc(CCCC(=O)NCc3nc(-c4ccncc4)n[nH]3)n2)c1
InChIInChI=1S/C21H21N7O2/c1-14-4-2-5-16(12-14)21-25-19(30-28-21)7-3-6-18(29)23-13-17-24-20(27-26-17)15-8-10-22-11-9-15/h2,4-5,8-12H,3,6-7,13H2,1H3,(H,23,29)(H,24,26,27)
InChIKeyNYJJMEWAVVCBCW-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.86
Rot. Bonds8

About 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide (PubChem CID 131949873) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
PubChem CID131949873
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
SMILESCc1cccc(-c2noc(CCCC(=O)NCc3nc(-c4ccncc4)n[nH]3)n2)c1
InChIInChI=1S/C21H21N7O2/c1-14-4-2-5-16(12-14)21-25-19(30-28-21)7-3-6-18(29)23-13-17-24-20(27-26-17)15-8-10-22-11-9-15/h2,4-5,8-12H,3,6-7,13H2,1H3,(H,23,29)(H,24,26,27)
InChIKeyNYJJMEWAVVCBCW-UHFFFAOYSA-N
XLogP2.86
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide with MolForge

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Related Compounds

N-butyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 17101299
2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 91760353
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-4-ylpropanamide
CID 46265246
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
3-(2,4-dimethylphenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 134043007
N-(2,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2981927
N-(4-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612263
N-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39157817
N-(2,2-dimethylpropyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758647
N-[2-(2,4-dimethylphenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 48670939
N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 163314277
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide (CID 131949873) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide is Cc1cccc(-c2noc(CCCC(=O)NCc3nc(-c4ccncc4)n[nH]3)n2)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
The InChIKey is NYJJMEWAVVCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-14-4-2-5-16(12-14)21-25-19(30-28-21)7-3-6-18(29)23-13-17-24-20(27-26-17)15-8-10-22-11-9-15/h2,4-5,8-12H,3,6-7,13H2,1H3,(H,23,29)(H,24,26,27).
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide has a molecular weight of 403.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide is sourced from PubChem (CID 131949873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).