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

C18H23N3O5S — CID 42896418

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C18H23N3O5S/c1-10(13-8-12(24-4)6-7-14(13)25-5)20-15(22)9-26-18(23)16-11(2)21-27-17(16)19-3/h6-8,10,19H,9H2,1-5H3,(H,20,22)
InChIKeyIEETYUKYZFCJTB-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.54
Rot. Bonds8

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

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 42896418) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID42896418
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C18H23N3O5S/c1-10(13-8-12(24-4)6-7-14(13)25-5)20-15(22)9-26-18(23)16-11(2)21-27-17(16)19-3/h6-8,10,19H,9H2,1-5H3,(H,20,22)
InChIKeyIEETYUKYZFCJTB-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 35412502
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646385
2-O-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41023044
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579412
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-(3-methoxyphenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17436750
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228992
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 42896418) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC(=O)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is IEETYUKYZFCJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-10(13-8-12(24-4)6-7-14(13)25-5)20-15(22)9-26-18(23)16-11(2)21-27-17(16)19-3/h6-8,10,19H,9H2,1-5H3,(H,20,22).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 42896418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).