N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide

C16H21N4O2+ — CID 6927953

IUPACN-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESC[NH+]1CCN(c2ccc(CNC(=O)c3ccno3)cc2)CC1
InChIInChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)14-4-2-13(3-5-14)12-17-16(21)15-6-7-18-22-15/h2-7H,8-12H2,1H3,(H,17,21)/p+1
InChIKeyOMRXBNSVRJWWAZ-UHFFFAOYSA-O
MW301.37 g/mol
LogP-0.06
Rot. Bonds4

About N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide

N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 6927953) has the molecular formula C16H21N4O2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID6927953
Molecular FormulaC16H21N4O2+
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC NameN-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESC[NH+]1CCN(c2ccc(CNC(=O)c3ccno3)cc2)CC1
InChIInChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)14-4-2-13(3-5-14)12-17-16(21)15-6-7-18-22-15/h2-7H,8-12H2,1H3,(H,17,21)/p+1
InChIKeyOMRXBNSVRJWWAZ-UHFFFAOYSA-O
XLogP-0.06
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide (CID 6927953) is N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide is C[NH+]1CCN(c2ccc(CNC(=O)c3ccno3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is OMRXBNSVRJWWAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O2/c1-19-8-10-20(11-9-19)14-4-2-13(3-5-14)12-17-16(21)15-6-7-18-22-15/h2-7H,8-12H2,1H3,(H,17,21)/p+1.
What are the key properties of N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide?
N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 6927953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).