N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide

C16H19N5O2 — CID 60517539

IUPACN-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc[n+]([O-])cc3)nc2)CC1
InChIInChI=1S/C16H19N5O2/c1-19-8-10-20(11-9-19)14-2-3-15(17-12-14)18-16(22)13-4-6-21(23)7-5-13/h2-7,12H,8-11H2,1H3,(H,17,18,22)
InChIKeyVIRLOAPXSUHYFB-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.72
Rot. Bonds3

About N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 60517539) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID60517539
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc[n+]([O-])cc3)nc2)CC1
InChIInChI=1S/C16H19N5O2/c1-19-8-10-20(11-9-19)14-2-3-15(17-12-14)18-16(22)13-4-6-21(23)7-5-13/h2-7,12H,8-11H2,1H3,(H,17,18,22)
InChIKeyVIRLOAPXSUHYFB-UHFFFAOYSA-N
XLogP0.72
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-4-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 87019386
2,6-difluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 86992589
2,2-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]propanamide
CID 47215724
4-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 32947923
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 113026047
(1S)-2,2-dichloro-1-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 94146394
N-[5-(azepan-1-yl)-2-pyridinyl]-4-methoxybenzamide
CID 39072257
5-(2-hydroxy-5-methylphenyl)-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 172895620
N-(5-pyrrolidin-1-yl-2-pyridinyl)thiophene-3-carboxamide
CID 32949158
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60517332
N-[5-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]benzamide
CID 113029474

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 60517539) is N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc[n+]([O-])cc3)nc2)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is VIRLOAPXSUHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19-8-10-20(11-9-19)14-2-3-15(17-12-14)18-16(22)13-4-6-21(23)7-5-13/h2-7,12H,8-11H2,1H3,(H,17,18,22).
What are the key properties of N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 60517539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).