2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine

C21H23ClN2O3S — CID 53273090

IUPAC2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1cc(-c2cnc(CNCCc3ccccc3Cl)s2)cc(OC)c1OC
InChIInChI=1S/C21H23ClN2O3S/c1-25-17-10-15(11-18(26-2)21(17)27-3)19-12-24-20(28-19)13-23-9-8-14-6-4-5-7-16(14)22/h4-7,10-12,23H,8-9,13H2,1-3H3
InChIKeyQSPCGFKPEDSYLE-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.82
Rot. Bonds9

About 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine

2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 53273090) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID53273090
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1cc(-c2cnc(CNCCc3ccccc3Cl)s2)cc(OC)c1OC
InChIInChI=1S/C21H23ClN2O3S/c1-25-17-10-15(11-18(26-2)21(17)27-3)19-12-24-20(28-19)13-23-9-8-14-6-4-5-7-16(14)22/h4-7,10-12,23H,8-9,13H2,1-3H3
InChIKeyQSPCGFKPEDSYLE-UHFFFAOYSA-N
XLogP4.82
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273016
2-(2-chlorophenyl)-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273060
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 53271519
2-(2-chlorophenyl)-N-[[5-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273303
2-(2-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272286
N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
CID 53271955
2-(2,4-dichlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272468
N-[[5-(2-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 53272376
N-[[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 53272157
2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272031
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271478
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271520

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 53273090) is 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is COc1cc(-c2cnc(CNCCc3ccccc3Cl)s2)cc(OC)c1OC.
What is the InChIKey of 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is QSPCGFKPEDSYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-25-17-10-15(11-18(26-2)21(17)27-3)19-12-24-20(28-19)13-23-9-8-14-6-4-5-7-16(14)22/h4-7,10-12,23H,8-9,13H2,1-3H3.
What are the key properties of 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 418.95 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 53273090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).