[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C22H21N3O4S — CID 26971242

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)N(CCC(N)=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C22H21N3O4S/c1-15-7-9-16(10-8-15)21-24-18(14-30-21)22(28)29-13-20(27)25(12-11-19(23)26)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H2,23,26)
InChIKeyNXXXVWGGVSTAPZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.18
Rot. Bonds8

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 26971242) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID26971242
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)N(CCC(N)=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C22H21N3O4S/c1-15-7-9-16(10-8-15)21-24-18(14-30-21)22(28)29-13-20(27)25(12-11-19(23)26)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H2,23,26)
InChIKeyNXXXVWGGVSTAPZ-UHFFFAOYSA-N
XLogP3.18
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971235
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 26968162
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135989
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837872
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142395
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 27315830
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27592198
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46671041
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 26971242) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)OCC(=O)N(CCC(N)=O)c3ccccc3)cs2)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NXXXVWGGVSTAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15-7-9-16(10-8-15)21-24-18(14-30-21)22(28)29-13-20(27)25(12-11-19(23)26)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3,(H2,23,26).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 26971242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).