[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate

C27H21N3O4S — CID 27544097

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)cc1
InChIInChI=1S/C27H21N3O4S/c28-14-13-19-9-11-21(12-10-19)29-25(31)17-33-26(32)16-22-18-35-27(30-22)20-5-4-8-24(15-20)34-23-6-2-1-3-7-23/h1-12,15,18H,13,16-17H2,(H,29,31)
InChIKeyCABVGCVYLFLRNQ-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.39
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 27544097) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID27544097
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)cc1
InChIInChI=1S/C27H21N3O4S/c28-14-13-19-9-11-21(12-10-19)29-25(31)17-33-26(32)16-22-18-35-27(30-22)20-5-4-8-24(15-20)34-23-6-2-1-3-7-23/h1-12,15,18H,13,16-17H2,(H,29,31)
InChIKeyCABVGCVYLFLRNQ-UHFFFAOYSA-N
XLogP5.39
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358925
[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129205
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 28565443
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919041
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129152
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870824
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 30253480
N-(3-hydroxyphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 78783427
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870071
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130860

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 27544097) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate is N#CCc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is CABVGCVYLFLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c28-14-13-19-9-11-21(12-10-19)29-25(31)17-33-26(32)16-22-18-35-27(30-22)20-5-4-8-24(15-20)34-23-6-2-1-3-7-23/h1-12,15,18H,13,16-17H2,(H,29,31).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 483.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 27544097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).