2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide

C23H24ClN5O4 — CID 166154744

IUPAC2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc(-c3cccc(Cl)c3)oc2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H24ClN5O4/c1-27-11-13-28(14-12-27)10-9-25-22(30)20-21(18-7-2-3-8-19(18)29(31)32)33-23(26-20)16-5-4-6-17(24)15-16/h2-8,15H,9-14H2,1H3,(H,25,30)
InChIKeyJQQBHBMJTARURI-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.55
Rot. Bonds7

About 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide

2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 166154744) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
PubChem CID166154744
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc(-c3cccc(Cl)c3)oc2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H24ClN5O4/c1-27-11-13-28(14-12-27)10-9-25-22(30)20-21(18-7-2-3-8-19(18)29(31)32)33-23(26-20)16-5-4-6-17(24)15-16/h2-8,15H,9-14H2,1H3,(H,25,30)
InChIKeyJQQBHBMJTARURI-UHFFFAOYSA-N
XLogP3.55
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Chloro-6-fluorophenyl)-5-((4-(morpholine-4-carbonyl)phenyl)amino)oxazole-4-carboxamide
CID 71727668
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}piperidine-4-carboxamide
CID 3239890
1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}piperidine-4-carboxamide
CID 3241992
1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}piperidine-4-carboxamide
CID 16008000
8-Chloro-2-phenyl[1,3]oxazolo[4,5-c]quinolin-4-ol
CID 387486
1-{[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-N-{3-[4-(3-chlorophenyl)piperazin-1-YL]propyl}piperidine-4-carboxamide
CID 16007980
1-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 16008010
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 16008012
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 16008063
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 16008071
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 5307943
1-(1-{[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}piperidine-3-carbonyl)-4-(2,5-dimethylphenyl)piperazine
CID 16008043

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide (CID 166154744) is 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide is CN1CCN(CCNC(=O)c2nc(-c3cccc(Cl)c3)oc2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is JQQBHBMJTARURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-27-11-13-28(14-12-27)10-9-25-22(30)20-21(18-7-2-3-8-19(18)29(31)32)33-23(26-20)16-5-4-6-17(24)15-16/h2-8,15H,9-14H2,1H3,(H,25,30).
What are the key properties of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide?
2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).