[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate

C24H26N2O3S — CID 55358875

IUPAC[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C24H26N2O3S/c1-4-16(2)20-12-8-9-13-21(20)26-23(28)17(3)29-22(27)14-19-15-30-24(25-19)18-10-6-5-7-11-18/h5-13,15-17H,4,14H2,1-3H3,(H,26,28)
InChIKeyJXXYYRKGEMLCHA-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.44
Rot. Bonds8

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate (PubChem CID 55358875) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
PubChem CID55358875
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C24H26N2O3S/c1-4-16(2)20-12-8-9-13-21(20)26-23(28)17(3)29-22(27)14-19-15-30-24(25-19)18-10-6-5-7-11-18/h5-13,15-17H,4,14H2,1-3H3,(H,26,28)
InChIKeyJXXYYRKGEMLCHA-UHFFFAOYSA-N
XLogP5.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate with MolForge

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Related Compounds

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 43051311
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55359013
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918987
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825807
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 55378695
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 55421748
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307418
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46458902

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate (CID 55358875) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)Cc1csc(-c2ccccc2)n1.
What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The InChIKey is JXXYYRKGEMLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-4-16(2)20-12-8-9-13-21(20)26-23(28)17(3)29-22(27)14-19-15-30-24(25-19)18-10-6-5-7-11-18/h5-13,15-17H,4,14H2,1-3H3,(H,26,28).
What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate has a molecular weight of 422.55 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55358875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).