(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine

C20H21ClN2O2S — CID 9307623

IUPAC(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCOc1ccc(-c2nc(CN[C@@H](C)c3cccc(Cl)c3)cs2)cc1OC
InChIInChI=1S/C20H21ClN2O2S/c1-13(14-5-4-6-16(21)9-14)22-11-17-12-26-20(23-17)15-7-8-18(24-2)19(10-15)25-3/h4-10,12-13,22H,11H2,1-3H3/t13-/m0/s1
InChIKeyGEMTZKJCEIKJLZ-ZDUSSCGKSA-N
MW388.92 g/mol
LogP5.33
Rot. Bonds7

About (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine

(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 9307623) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID9307623
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCOc1ccc(-c2nc(CN[C@@H](C)c3cccc(Cl)c3)cs2)cc1OC
InChIInChI=1S/C20H21ClN2O2S/c1-13(14-5-4-6-16(21)9-14)22-11-17-12-26-20(23-17)15-7-8-18(24-2)19(10-15)25-3/h4-10,12-13,22H,11H2,1-3H3/t13-/m0/s1
InChIKeyGEMTZKJCEIKJLZ-ZDUSSCGKSA-N
XLogP5.33
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 112797223
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
1-(3-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 43183544
1-(3-chlorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 63986667
(1R)-1-(3-chlorophenyl)-N-[[6-(3-fluorophenyl)-5-methoxy-2-pyridinyl]methyl]ethanamine
CID 45377852
(1S)-1-(3-chlorophenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 81366313
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 17478782
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclooctanamine
CID 8558646
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61282596
[(1S)-1-(2-chlorophenyl)ethyl]-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]azanium
CID 9306542

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 9307623) is (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine is COc1ccc(-c2nc(CN[C@@H](C)c3cccc(Cl)c3)cs2)cc1OC.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is GEMTZKJCEIKJLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-13(14-5-4-6-16(21)9-14)22-11-17-12-26-20(23-17)15-7-8-18(24-2)19(10-15)25-3/h4-10,12-13,22H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
(1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 388.92 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 9307623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).