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

C22H26N2O4S — CID 53272089

IUPAC2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1ccc(CCNCc2ncc(-c3cccc(OC)c3OC)s2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-25-17-9-8-15(12-19(17)27-3)10-11-23-14-21-24-13-20(29-21)16-6-5-7-18(26-2)22(16)28-4/h5-9,12-13,23H,10-11,14H2,1-4H3
InChIKeyDPAAKVGDAIQHKM-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.18
Rot. Bonds10

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

2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 53272089) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID53272089
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1ccc(CCNCc2ncc(-c3cccc(OC)c3OC)s2)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-25-17-9-8-15(12-19(17)27-3)10-11-23-14-21-24-13-20(29-21)16-6-5-7-18(26-2)22(16)28-4/h5-9,12-13,23H,10-11,14H2,1-4H3
InChIKeyDPAAKVGDAIQHKM-UHFFFAOYSA-N
XLogP4.18
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-naphthalen-1-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272828
2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272031
2-phenyl-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273059
N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
CID 53271955
1-(3,4-dimethoxyphenyl)-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53273140
2-(3-chlorophenyl)-N-[[5-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271932
2-(2-methoxyphenyl)-N-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273016
2-(4-fluorophenyl)-N-[(5-naphthalen-1-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53272678
1-(3,4-dichlorophenyl)-N-[[5-(2,3,4-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53273171
2-(3-chlorophenyl)-N-[[5-(2-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272277
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 53271519
N-[[5-(2-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 53272376

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 53272089) is 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is COc1ccc(CCNCc2ncc(-c3cccc(OC)c3OC)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is DPAAKVGDAIQHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-25-17-9-8-15(12-19(17)27-3)10-11-23-14-21-24-13-20(29-21)16-6-5-7-18(26-2)22(16)28-4/h5-9,12-13,23H,10-11,14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 414.53 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 53272089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).