1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine

C22H33N3O3S — CID 45215287

IUPAC1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)C1
InChIInChI=1S/C22H33N3O3S/c1-18(2)17-29(26,27)22-23-12-21(25(22)14-19-8-5-4-6-9-19)15-24-11-7-10-20(13-24)16-28-3/h4-6,8-9,12,18,20H,7,10-11,13-17H2,1-3H3
InChIKeyJPNBYFCCLKKLGL-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.22
Rot. Bonds9

About 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine

1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine (PubChem CID 45215287) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
PubChem CID45215287
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)C1
InChIInChI=1S/C22H33N3O3S/c1-18(2)17-29(26,27)22-23-12-21(25(22)14-19-8-5-4-6-9-19)15-24-11-7-10-20(13-24)16-28-3/h4-6,8-9,12,18,20H,7,10-11,13-17H2,1-3H3
InChIKeyJPNBYFCCLKKLGL-UHFFFAOYSA-N
XLogP3.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 29213485
(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 42510396
1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
CID 45207605
(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
CID 42098539
1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42454774
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
CID 45218003
N-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 25286799
N-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-N-methylcyclohexanamine
CID 25285953
N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 26411995
(3R)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propoxypiperidine
CID 42196986
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The IUPAC name of 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine (CID 45215287) is 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The canonical SMILES for 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine is COCC1CCCN(Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)C1.
What is the InChIKey of 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
The InChIKey is JPNBYFCCLKKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-18(2)17-29(26,27)22-23-12-21(25(22)14-19-8-5-4-6-9-19)15-24-11-7-10-20(13-24)16-28-3/h4-6,8-9,12,18,20H,7,10-11,13-17H2,1-3H3.
What are the key properties of 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine?
1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine has a molecular weight of 419.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine is sourced from PubChem (CID 45215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).