2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine

C24H29N5O2S — CID 142522219

IUPAC2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN(C)C)nn3)sc2c1
InChIInChI=1S/C24H29N5O2S/c1-6-16-7-9-19-22(13-16)32-24(25-19)23(17-8-10-20(30-4)21(14-17)31-5)29-15-18(26-27-29)11-12-28(2)3/h7-10,13-15,23H,6,11-12H2,1-5H3
InChIKeyXSAQBHHMUKPDSI-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.21
Rot. Bonds9

About 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine

2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine (PubChem CID 142522219) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine
PubChem CID142522219
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN(C)C)nn3)sc2c1
InChIInChI=1S/C24H29N5O2S/c1-6-16-7-9-19-22(13-16)32-24(25-19)23(17-8-10-20(30-4)21(14-17)31-5)29-15-18(26-27-29)11-12-28(2)3/h7-10,13-15,23H,6,11-12H2,1-5H3
InChIKeyXSAQBHHMUKPDSI-UHFFFAOYSA-N
XLogP4.21
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine (CID 142522219) is 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine is CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN(C)C)nn3)sc2c1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine?
The InChIKey is XSAQBHHMUKPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-6-16-7-9-19-22(13-16)32-24(25-19)23(17-8-10-20(30-4)21(14-17)31-5)29-15-18(26-27-29)11-12-28(2)3/h7-10,13-15,23H,6,11-12H2,1-5H3.
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine?
2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine has a molecular weight of 451.60 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 142522219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).