2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine

C20H21ClN2O2S — CID 53272031

IUPAC2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1cccc(-c2cnc(CNCCc3cccc(Cl)c3)s2)c1OC
InChIInChI=1S/C20H21ClN2O2S/c1-24-17-8-4-7-16(20(17)25-2)18-12-23-19(26-18)13-22-10-9-14-5-3-6-15(21)11-14/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyLRMAHJCZOLDRNF-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.81
Rot. Bonds8

About 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine

2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 53272031) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID53272031
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1cccc(-c2cnc(CNCCc3cccc(Cl)c3)s2)c1OC
InChIInChI=1S/C20H21ClN2O2S/c1-24-17-8-4-7-16(20(17)25-2)18-12-23-19(26-18)13-22-10-9-14-5-3-6-15(21)11-14/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyLRMAHJCZOLDRNF-UHFFFAOYSA-N
XLogP4.81
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272089
2-(3-chlorophenyl)-N-[[5-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271932
2-(3-chlorophenyl)-N-[[5-(2-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272277
2-(3-chlorophenyl)-N-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272301
2-(3,4-dimethoxyphenyl)-N-[(5-naphthalen-1-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272828
2-phenyl-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273059
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 53271519
2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271931
2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273090
2-(2-chlorophenyl)-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273060
2-(2-methoxyphenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273016
1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53273171

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 53272031) is 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is COc1cccc(-c2cnc(CNCCc3cccc(Cl)c3)s2)c1OC.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is LRMAHJCZOLDRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-24-17-8-4-7-16(20(17)25-2)18-12-23-19(26-18)13-22-10-9-14-5-3-6-15(21)11-14/h3-8,11-12,22H,9-10,13H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 388.92 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 53272031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).