[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

C22H22N2O5S — CID 33120915

IUPAC[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)cs2)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-24(2)21(25)19(14-8-6-5-7-9-14)29-22(26)16-13-30-20(23-16)15-10-11-17(27-3)18(12-15)28-4/h5-13,19H,1-4H3/t19-/m1/s1
InChIKeyPRAJNCIRXPTYFX-LJQANCHMSA-N
MW426.49 g/mol
LogP3.81
Rot. Bonds7

About [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 33120915) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID33120915
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)cs2)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-24(2)21(25)19(14-8-6-5-7-9-14)29-22(26)16-13-30-20(23-16)15-10-11-17(27-3)18(12-15)28-4/h5-13,19H,1-4H3/t19-/m1/s1
InChIKeyPRAJNCIRXPTYFX-LJQANCHMSA-N
XLogP3.81
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide
CID 27231015
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 55390142
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55393089
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9090037
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46645446
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660375
6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylpyridine-2-carboxamide
CID 142633358
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 46452265
2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 18156560
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
2-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 9091258

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 33120915) is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)cs2)cc1OC.
What is the InChIKey of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PRAJNCIRXPTYFX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-24(2)21(25)19(14-8-6-5-7-9-14)29-22(26)16-13-30-20(23-16)15-10-11-17(27-3)18(12-15)28-4/h5-13,19H,1-4H3/t19-/m1/s1.
What are the key properties of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 33120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).