1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine

C22H33N3O3S — CID 45205196

IUPAC1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
SMILESCCS(=O)(=O)c1ncc(CN2CCCC(COC)C2)n1CCCc1ccccc1
InChIInChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-15-21(17-24-13-7-12-20(16-24)18-28-2)25(22)14-8-11-19-9-5-4-6-10-19/h4-6,9-10,15,20H,3,7-8,11-14,16-18H2,1-2H3
InChIKeyBHCPBPQYRLFUMS-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.17
Rot. Bonds10

About 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine

1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine (PubChem CID 45205196) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
PubChem CID45205196
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
SMILESCCS(=O)(=O)c1ncc(CN2CCCC(COC)C2)n1CCCc1ccccc1
InChIInChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-15-21(17-24-13-7-12-20(16-24)18-28-2)25(22)14-8-11-19-9-5-4-6-10-19/h4-6,9-10,15,20H,3,7-8,11-14,16-18H2,1-2H3
InChIKeyBHCPBPQYRLFUMS-UHFFFAOYSA-N
XLogP3.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 42510396
(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-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45215287
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
CID 45207605
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
CID 45218003
(3R)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propoxypiperidine
CID 42196986
(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one
CID 42287099
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-phenylpiperazine
CID 31016672
2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 25286200
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
CID 29023100
[(3S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26407966
(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 51635946

Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The IUPAC name of 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine (CID 45205196) is 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The canonical SMILES for 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine is CCS(=O)(=O)c1ncc(CN2CCCC(COC)C2)n1CCCc1ccccc1.
What is the InChIKey of 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The InChIKey is BHCPBPQYRLFUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-15-21(17-24-13-7-12-20(16-24)18-28-2)25(22)14-8-11-19-9-5-4-6-10-19/h4-6,9-10,15,20H,3,7-8,11-14,16-18H2,1-2H3.
What are the key properties of 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine has a molecular weight of 419.59 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine is sourced from PubChem (CID 45205196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).