[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C22H21N3O4S — CID 26968162

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-15-20(30-21(24-15)16-8-4-2-5-9-16)22(28)29-14-19(27)25(13-12-18(23)26)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H2,23,26)
InChIKeyMVULTNHCEPPMIT-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.18
Rot. Bonds8

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 26968162) 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] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID26968162
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1
InChIInChI=1S/C22H21N3O4S/c1-15-20(30-21(24-15)16-8-4-2-5-9-16)22(28)29-14-19(27)25(13-12-18(23)26)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H2,23,26)
InChIKeyMVULTNHCEPPMIT-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)anilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 26971242
[2-(carbamoylamino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721088
[2-(N-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137078
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824747
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8631764
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27592198
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 27315830
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721046

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 26968162) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is MVULTNHCEPPMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15-20(30-21(24-15)16-8-4-2-5-9-16)22(28)29-14-19(27)25(13-12-18(23)26)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H2,23,26).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-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] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 26968162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).