[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C23H24N2O6S — CID 55451401

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(OCc3csc(C)n3)c2)cc1OC
InChIInChI=1S/C23H24N2O6S/c1-14(22(26)25-17-8-9-20(28-3)21(11-17)29-4)31-23(27)16-6-5-7-19(10-16)30-12-18-13-32-15(2)24-18/h5-11,13-14H,12H2,1-4H3,(H,25,26)
InChIKeyDVJIEHKHOKKAHG-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.23
Rot. Bonds9

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 55451401) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID55451401
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(OCc3csc(C)n3)c2)cc1OC
InChIInChI=1S/C23H24N2O6S/c1-14(22(26)25-17-8-9-20(28-3)21(11-17)29-4)31-23(27)16-6-5-7-19(10-16)30-12-18-13-32-15(2)24-18/h5-11,13-14H,12H2,1-4H3,(H,25,26)
InChIKeyDVJIEHKHOKKAHG-UHFFFAOYSA-N
XLogP4.23
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55420957
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46646820
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451657
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732038
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383459
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731967
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731964
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55806616
3,4-dimethoxy-N'-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]benzohydrazide
CID 34253937
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868886
3-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]butanoic acid
CID 119221411

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 55451401) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cccc(OCc3csc(C)n3)c2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is DVJIEHKHOKKAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-14(22(26)25-17-8-9-20(28-3)21(11-17)29-4)31-23(27)16-6-5-7-19(10-16)30-12-18-13-32-15(2)24-18/h5-11,13-14H,12H2,1-4H3,(H,25,26).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 456.52 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55451401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).