2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid

C22H22FN3O4 — CID 50807106

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C22H22FN3O4/c1-13-18(14(2)30-25-13)10-11-26(3)20-9-8-17(12-19(20)22(28)29)24-21(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyIDZKZUCDXUZCEB-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.06
Rot. Bonds7

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid (PubChem CID 50807106) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
PubChem CID50807106
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C22H22FN3O4/c1-13-18(14(2)30-25-13)10-11-26(3)20-9-8-17(12-19(20)22(28)29)24-21(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyIDZKZUCDXUZCEB-UHFFFAOYSA-N
XLogP4.06
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 50807092
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317
5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146065554
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060906
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46292314
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292313
5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055519
5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid
CID 50807034
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060831
5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid
CID 50807373
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292042
5-[(2-chlorobenzoyl)amino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060908

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid (CID 50807106) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid is Cc1noc(C)c1CCN(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid?
The InChIKey is IDZKZUCDXUZCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-18(14(2)30-25-13)10-11-26(3)20-9-8-17(12-19(20)22(28)29)24-21(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid has a molecular weight of 411.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).