[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C22H21N3O6S — CID 2116404

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1
InChIInChI=1S/C22H21N3O6S/c1-15-13-20(24-31-15)23-21(26)14-30-22(27)17-8-10-18(11-9-17)32(28,29)25-12-4-6-16-5-2-3-7-19(16)25/h2-3,5,7-11,13H,4,6,12,14H2,1H3,(H,23,24,26)
InChIKeyPYJQIIKZUMRREE-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.92
Rot. Bonds6

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2116404) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID2116404
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1
InChIInChI=1S/C22H21N3O6S/c1-15-13-20(24-31-15)23-21(26)14-30-22(27)17-8-10-18(11-9-17)32(28,29)25-12-4-6-16-5-2-3-7-19(16)25/h2-3,5,7-11,13H,4,6,12,14H2,1H3,(H,23,24,26)
InChIKeyPYJQIIKZUMRREE-UHFFFAOYSA-N
XLogP2.92
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2118247
2-[(5-Methyl-3-isoxazolyl)amino]-2-oxoethyl 3-[[(4-methoxyphenyl)amino]sulfonyl]benzoate
CID 2098151
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2116681
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2117728
2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-methyl-5-(N-m-tolylsulfamoyl)benzoate
CID 2117743
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2122131
N-(5-methyl-1,2-oxazol-3-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2379774
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2551337
4-[(2-Methoxyphenyl)-methylsulfamoyl]benzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester
CID 2115687
Ethyl 2-[[2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]oxyacetyl]amino]benzoate
CID 24979974
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2116601
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2118027

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2116404) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is PYJQIIKZUMRREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-15-13-20(24-31-15)23-21(26)14-30-22(27)17-8-10-18(11-9-17)32(28,29)25-12-4-6-16-5-2-3-7-19(16)25/h2-3,5,7-11,13H,4,6,12,14H2,1H3,(H,23,24,26).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 455.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2116404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).