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

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Related Compounds

(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-N-methylethanamine
CID 42596188
2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 45223103
N-ethyl-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-2-methylprop-2-en-1-amine
CID 42518145
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
CID 29023100
N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
3-[methyl-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]amino]-1-phenylpropan-1-ol
CID 45189890
N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
CID 42452914
N-ethyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 25282632
(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one
CID 42287099
N-methyl-1-(5-methylfuran-2-yl)-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine
CID 25280780
(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124838678
1-(3-benzyl-2-ethylsulfonylimidazol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 56707479

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).