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

C22H20FN3O4S — CID 26971235

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)N(CCC(N)=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C22H20FN3O4S/c1-14-2-4-15(5-3-14)21-25-18(13-31-21)22(29)30-12-20(28)26(11-10-19(24)27)17-8-6-16(23)7-9-17/h2-9,13H,10-12H2,1H3,(H2,24,27)
InChIKeyIPMLGLKNUFAZAV-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.32
Rot. Bonds8

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

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 26971235) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID26971235
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)N(CCC(N)=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C22H20FN3O4S/c1-14-2-4-15(5-3-14)21-25-18(13-31-21)22(29)30-12-20(28)26(11-10-19(24)27)17-8-6-16(23)7-9-17/h2-9,13H,10-12H2,1H3,(H2,24,27)
InChIKeyIPMLGLKNUFAZAV-UHFFFAOYSA-N
XLogP3.32
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate with MolForge

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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-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824642
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824461
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824580
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 26968162
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 26971235) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)OCC(=O)N(CCC(N)=O)c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is IPMLGLKNUFAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-14-2-4-15(5-3-14)21-25-18(13-31-21)22(29)30-12-20(28)26(11-10-19(24)27)17-8-6-16(23)7-9-17/h2-9,13H,10-12H2,1H3,(H2,24,27).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 3.32, 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)-4-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 26971235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).