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

C22H22ClN3O4 — CID 50807092

IUPAC5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C22H22ClN3O4/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)
InChIKeyJZDQRZIKDDGQBY-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.57
Rot. Bonds7

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

5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid (PubChem CID 50807092) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
PubChem CID50807092
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C22H22ClN3O4/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)
InChIKeyJZDQRZIKDDGQBY-UHFFFAOYSA-N
XLogP4.57
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.57
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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
CID 50807106
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317
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-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid
CID 50807034
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-[(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-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzoic acid
CID 119164210
5-[(2-chlorobenzoyl)amino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060908
5-[(4-bromobenzoyl)amino]-2-[2-cyanoethyl(methyl)amino]benzoic acid
CID 50807373
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50767199

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid (CID 50807092) is 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid is Cc1noc(C)c1CCN(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
The InChIKey is JZDQRZIKDDGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/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 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid has a molecular weight of 427.89 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 50807092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).