N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide

C23H28N6O2 — CID 22521089

IUPACN-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1
InChIInChI=1S/C23H28N6O2/c1-17-6-3-8-20(14-17)29-13-12-28(16-18(29)2)11-5-10-25-22(30)23-26-21(27-31-23)19-7-4-9-24-15-19/h3-4,6-9,14-15,18H,5,10-13,16H2,1-2H3,(H,25,30)
InChIKeyLMYHGVVWJBEUSE-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.77
Rot. Bonds7

About N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide

N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 22521089) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID22521089
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1
InChIInChI=1S/C23H28N6O2/c1-17-6-3-8-20(14-17)29-13-12-28(16-18(29)2)11-5-10-25-22(30)23-26-21(27-31-23)19-7-4-9-24-15-19/h3-4,6-9,14-15,18H,5,10-13,16H2,1-2H3,(H,25,30)
InChIKeyLMYHGVVWJBEUSE-UHFFFAOYSA-N
XLogP2.77
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide (CID 22521089) is N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1.
What is the InChIKey of N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LMYHGVVWJBEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-17-6-3-8-20(14-17)29-13-12-28(16-18(29)2)11-5-10-25-22(30)23-26-21(27-31-23)19-7-4-9-24-15-19/h3-4,6-9,14-15,18H,5,10-13,16H2,1-2H3,(H,25,30).
What are the key properties of N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 22521089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).