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

C22H25ClN6O2 — CID 22521086

IUPACN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIInChI=1S/C22H25ClN6O2/c1-16-5-6-18(23)14-19(16)29-12-10-28(11-13-29)9-3-8-25-21(30)22-26-20(27-31-22)17-4-2-7-24-15-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,25,30)
InChIKeyJRNYWTZSKVGDDQ-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.04
Rot. Bonds7

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

N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 22521086) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID22521086
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIInChI=1S/C22H25ClN6O2/c1-16-5-6-18(23)14-19(16)29-12-10-28(11-13-29)9-3-8-25-21(30)22-26-20(27-31-22)17-4-2-7-24-15-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,25,30)
InChIKeyJRNYWTZSKVGDDQ-UHFFFAOYSA-N
XLogP3.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.04
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-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide (CID 22521086) is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JRNYWTZSKVGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-16-5-6-18(23)14-19(16)29-12-10-28(11-13-29)9-3-8-25-21(30)22-26-20(27-31-22)17-4-2-7-24-15-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,25,30).
What are the key properties of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide?
N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 22521086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).