N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine

C20H22N2O2S — CID 53271955

IUPACN-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
SMILESCOc1ccc(-c2cnc(CNCCc3ccccc3)s2)cc1OC
InChIInChI=1S/C20H22N2O2S/c1-23-17-9-8-16(12-18(17)24-2)19-13-22-20(25-19)14-21-11-10-15-6-4-3-5-7-15/h3-9,12-13,21H,10-11,14H2,1-2H3
InChIKeyGXJIFABUMJXMTG-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.16
Rot. Bonds8

About N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine

N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine (PubChem CID 53271955) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
PubChem CID53271955
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
SMILESCOc1ccc(-c2cnc(CNCCc3ccccc3)s2)cc1OC
InChIInChI=1S/C20H22N2O2S/c1-23-17-9-8-16(12-18(17)24-2)19-13-22-20(25-19)14-21-11-10-15-6-4-3-5-7-15/h3-9,12-13,21H,10-11,14H2,1-2H3
InChIKeyGXJIFABUMJXMTG-UHFFFAOYSA-N
XLogP4.16
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.16
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-phenyl-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273059
2-(4-methoxyphenyl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53271692
2-(3,4-dimethoxyphenyl)-N-[(5-naphthalen-1-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272828
2-(2-methoxyphenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273016
2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272089
2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273090
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272372
N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 53272874
1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271868
N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-phenylmethanamine
CID 53272362
2-(2-chlorophenyl)-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273060
2-(4-fluorophenyl)-N-[[5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273035

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine (CID 53271955) is N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine is COc1ccc(-c2cnc(CNCCc3ccccc3)s2)cc1OC.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine?
The InChIKey is GXJIFABUMJXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-23-17-9-8-16(12-18(17)24-2)19-13-22-20(25-19)14-21-11-10-15-6-4-3-5-7-15/h3-9,12-13,21H,10-11,14H2,1-2H3.
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine?
N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine has a molecular weight of 354.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 53271955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).