[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

C22H22N2O4S — CID 9307368

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)Cc2csc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-4-6-16(7-5-14)22-24-18(13-29-22)12-20(25)28-15(2)21(26)23-17-8-10-19(27-3)11-9-17/h4-11,13,15H,12H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyKGADNDTXYTZCJH-HNNXBMFYSA-N
MW410.50 g/mol
LogP4.24
Rot. Bonds7

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 9307368) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID9307368
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)Cc2csc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-4-6-16(7-5-14)22-24-18(13-29-22)12-20(25)28-15(2)21(26)23-17-8-10-19(27-3)11-9-17/h4-11,13,15H,12H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyKGADNDTXYTZCJH-HNNXBMFYSA-N
XLogP4.24
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309910
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815864
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307378
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307468
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55359013
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307418
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129846
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130088
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 55569763

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 9307368) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)Cc2csc(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is KGADNDTXYTZCJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-4-6-16(7-5-14)22-24-18(13-29-22)12-20(25)28-15(2)21(26)23-17-8-10-19(27-3)11-9-17/h4-11,13,15H,12H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 410.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9307368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).