[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

C22H22N2O4S — CID 7790670

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
SMILESCc1ccc(SCc2cccc(C(=O)OCC(=O)Nc3cc(C)on3)c2)c(C)c1
InChIInChI=1S/C22H22N2O4S/c1-14-7-8-19(15(2)9-14)29-13-17-5-4-6-18(11-17)22(26)27-12-21(25)23-20-10-16(3)28-24-20/h4-11H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyKADQTAYEUJSCBU-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.69
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate (PubChem CID 7790670) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
PubChem CID7790670
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
SMILESCc1ccc(SCc2cccc(C(=O)OCC(=O)Nc3cc(C)on3)c2)c(C)c1
InChIInChI=1S/C22H22N2O4S/c1-14-7-8-19(15(2)9-14)29-13-17-5-4-6-18(11-17)22(26)27-12-21(25)23-20-10-16(3)28-24-20/h4-11H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyKADQTAYEUJSCBU-UHFFFAOYSA-N
XLogP4.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790691
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CID 2682298
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 20597395
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
2-(2-amino-4-methylphenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43302530
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
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CID 9331236
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5149355
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2606089
2-[3-(aminomethyl)phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 106485131

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate (CID 7790670) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate is Cc1ccc(SCc2cccc(C(=O)OCC(=O)Nc3cc(C)on3)c2)c(C)c1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
The InChIKey is KADQTAYEUJSCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-7-8-19(15(2)9-14)29-13-17-5-4-6-18(11-17)22(26)27-12-21(25)23-20-10-16(3)28-24-20/h4-11H,12-13H2,1-3H3,(H,23,24,25).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7790670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).