4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline

C20H21Cl2N3S — CID 53272489

IUPAC4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc(CNCCc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C20H21Cl2N3S/c1-25(2)17-7-4-15(5-8-17)19-12-24-20(26-19)13-23-10-9-14-3-6-16(21)11-18(14)22/h3-8,11-12,23H,9-10,13H2,1-2H3
InChIKeyATYFTWHEQDFQEQ-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.52
Rot. Bonds7

About 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline

4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline (PubChem CID 53272489) has the molecular formula C20H21Cl2N3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
PubChem CID53272489
Molecular FormulaC20H21Cl2N3S
Molecular Weight406.38 g/mol
Exact Mass405.08
IUPAC Name4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cnc(CNCCc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C20H21Cl2N3S/c1-25(2)17-7-4-15(5-8-17)19-12-24-20(26-19)13-23-10-9-14-3-6-16(21)11-18(14)22/h3-8,11-12,23H,9-10,13H2,1-2H3
InChIKeyATYFTWHEQDFQEQ-UHFFFAOYSA-N
XLogP5.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(4-chlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272498
2-(2,4-dichlorophenyl)-N-[(5-pyridin-3-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272585
2-(2,4-dichlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272468
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 104878329
4-[2-[[(3,4-dichlorophenyl)methylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272345
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53271591
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271478
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271498
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 53271610
2-(2-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272286
2-(4-chlorophenyl)-N-[[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272786
2-(4-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272306

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline (CID 53272489) is 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cnc(CNCCc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline?
The InChIKey is ATYFTWHEQDFQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3S/c1-25(2)17-7-4-15(5-8-17)19-12-24-20(26-19)13-23-10-9-14-3-6-16(21)11-18(14)22/h3-8,11-12,23H,9-10,13H2,1-2H3.
What are the key properties of 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline?
4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline has a molecular weight of 406.38 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 53272489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).