N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

C24H29N4O2+ — CID 9163466

IUPACN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-3-22-23(18(2)30-26-22)24(29)25-20-9-11-21(12-10-20)28-15-13-27(14-16-28)17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,25,29)/p+1
InChIKeyJCIQPSZIWASSQM-UHFFFAOYSA-O
MW405.52 g/mol
LogP2.70
Rot. Bonds6

About N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 9163466) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID9163466
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC NameN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-3-22-23(18(2)30-26-22)24(29)25-20-9-11-21(12-10-20)28-15-13-27(14-16-28)17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,25,29)/p+1
InChIKeyJCIQPSZIWASSQM-UHFFFAOYSA-O
XLogP2.70
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 9092458
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
3-ethyl-N-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 9040097
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
3,5-dimethyl-N-(4-piperidin-1-ylphenyl)-1,2-oxazole-4-carboxamide
CID 7999169
3-ethyl-5-methyl-N-[4-(methylcarbamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 9158633
3-ethyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 17070736
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 26285878
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 6984365
3-ethyl-5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 6468193
N-(2-benzylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 8023443
N-(3-chloro-4-methylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9068463

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (CID 9163466) is N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is CCc1noc(C)c1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is JCIQPSZIWASSQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O2/c1-3-22-23(18(2)30-26-22)24(29)25-20-9-11-21(12-10-20)28-15-13-27(14-16-28)17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,25,29)/p+1.
What are the key properties of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 9163466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).