[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C18H23N3O5S — CID 55449974

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OC(C)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23N3O5S/c1-10-15(17(19-3)27-21-10)18(23)26-11(2)16(22)20-9-12-6-7-13(24-4)14(8-12)25-5/h6-8,11,19H,9H2,1-5H3,(H,20,22)
InChIKeyWRQYVKPSYMBBMM-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.37
Rot. Bonds8

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 55449974) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID55449974
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OC(C)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23N3O5S/c1-10-15(17(19-3)27-21-10)18(23)26-11(2)16(22)20-9-12-6-7-13(24-4)14(8-12)25-5/h6-8,11,19H,9H2,1-5H3,(H,20,22)
InChIKeyWRQYVKPSYMBBMM-UHFFFAOYSA-N
XLogP2.37
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196909
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397195
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739063
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570573
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92685312

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 55449974) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OC(C)C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is WRQYVKPSYMBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-10-15(17(19-3)27-21-10)18(23)26-11(2)16(22)20-9-12-6-7-13(24-4)14(8-12)25-5/h6-8,11,19H,9H2,1-5H3,(H,20,22).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 55449974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).