N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

C21H28N4O2S2 — CID 45244584

IUPACN-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESCCS(=O)(=O)c1ncc(CN(C)C(C)c2nccs2)n1CCCc1ccccc1
InChIInChI=1S/C21H28N4O2S2/c1-4-29(26,27)21-23-15-19(16-24(3)17(2)20-22-12-14-28-20)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,12,14-15,17H,4,8,11,13,16H2,1-3H3
InChIKeyMXWCKCHXLUVODN-UHFFFAOYSA-N
MW432.62 g/mol
LogP3.96
Rot. Bonds10

About N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 45244584) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID45244584
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC NameN-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESCCS(=O)(=O)c1ncc(CN(C)C(C)c2nccs2)n1CCCc1ccccc1
InChIInChI=1S/C21H28N4O2S2/c1-4-29(26,27)21-23-15-19(16-24(3)17(2)20-22-12-14-28-20)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,12,14-15,17H,4,8,11,13,16H2,1-3H3
InChIKeyMXWCKCHXLUVODN-UHFFFAOYSA-N
XLogP3.96
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine 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 N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (CID 45244584) is N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is CCS(=O)(=O)c1ncc(CN(C)C(C)c2nccs2)n1CCCc1ccccc1.
What is the InChIKey of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is MXWCKCHXLUVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-4-29(26,27)21-23-15-19(16-24(3)17(2)20-22-12-14-28-20)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,12,14-15,17H,4,8,11,13,16H2,1-3H3.
What are the key properties of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 432.62 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 45244584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).