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

C20H20Cl2N2O3S — CID 53273171

IUPAC1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(CNCc3ccc(Cl)c(Cl)c3)s2)c(OC)c1OC
InChIInChI=1S/C20H20Cl2N2O3S/c1-25-16-7-5-13(19(26-2)20(16)27-3)17-10-24-18(28-17)11-23-9-12-4-6-14(21)15(22)8-12/h4-8,10,23H,9,11H2,1-3H3
InChIKeyJAVGGXJTIKJYPH-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.43
Rot. Bonds8

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

1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53273171) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53273171
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC Name1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(CNCc3ccc(Cl)c(Cl)c3)s2)c(OC)c1OC
InChIInChI=1S/C20H20Cl2N2O3S/c1-25-16-7-5-13(19(26-2)20(16)27-3)17-10-24-18(28-17)11-23-9-12-4-6-14(21)15(22)8-12/h4-8,10,23H,9,11H2,1-3H3
InChIKeyJAVGGXJTIKJYPH-UHFFFAOYSA-N
XLogP5.43
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53273171) is 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is COc1ccc(-c2cnc(CNCc3ccc(Cl)c(Cl)c3)s2)c(OC)c1OC.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is JAVGGXJTIKJYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c1-25-16-7-5-13(19(26-2)20(16)27-3)17-10-24-18(28-17)11-23-9-12-4-6-14(21)15(22)8-12/h4-8,10,23H,9,11H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine has a molecular weight of 439.36 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53273171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).