1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine

C21H30FN3O4S — CID 45218003

IUPAC1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
SMILESCCS(=O)(=O)c1ncc(CN2CCCC(COc3ccc(F)cc3)C2)n1CCOC
InChIInChI=1S/C21H30FN3O4S/c1-3-30(26,27)21-23-13-19(25(21)11-12-28-2)15-24-10-4-5-17(14-24)16-29-20-8-6-18(22)7-9-20/h6-9,13,17H,3-5,10-12,14-16H2,1-2H3
InChIKeyVCPMGSFCPXAIBF-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.75
Rot. Bonds10

About 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine

1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine (PubChem CID 45218003) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine.

Molecular Properties

Compound Name1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
PubChem CID45218003
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Name1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
SMILESCCS(=O)(=O)c1ncc(CN2CCCC(COc3ccc(F)cc3)C2)n1CCOC
InChIInChI=1S/C21H30FN3O4S/c1-3-30(26,27)21-23-13-19(25(21)11-12-28-2)15-24-10-4-5-17(14-24)16-29-20-8-6-18(22)7-9-20/h6-9,13,17H,3-5,10-12,14-16H2,1-2H3
InChIKeyVCPMGSFCPXAIBF-UHFFFAOYSA-N
XLogP2.75
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 26411995
1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methoxyethyl)piperazine
CID 30722807
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-phenylpiperazine
CID 31016672
4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine
CID 25278404
2-[1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 45252050
2-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 45230864
1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45215287
(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 42510396
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
CID 45207605
3-[[1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-4-yl]oxymethyl]pyridine
CID 42196657
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429432

Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine?
The IUPAC name of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine (CID 45218003) is 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine.
What is the SMILES notation for 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine?
The canonical SMILES for 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine is CCS(=O)(=O)c1ncc(CN2CCCC(COc3ccc(F)cc3)C2)n1CCOC.
What is the InChIKey of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine?
The InChIKey is VCPMGSFCPXAIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c1-3-30(26,27)21-23-13-19(25(21)11-12-28-2)15-24-10-4-5-17(14-24)16-29-20-8-6-18(22)7-9-20/h6-9,13,17H,3-5,10-12,14-16H2,1-2H3.
What are the key properties of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine?
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine has a molecular weight of 439.55 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine is sourced from PubChem (CID 45218003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).