3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol

C21H31N3O3S — CID 45207605

IUPAC3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
SMILESCCS(=O)(=O)c1ncc(CN2CCCC(CCCO)C2)n1Cc1ccccc1
InChIInChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-14-20(24(21)16-19-8-4-3-5-9-19)17-23-12-6-10-18(15-23)11-7-13-25/h3-5,8-9,14,18,25H,2,6-7,10-13,15-17H2,1H3
InChIKeyQFAPTRFVPOYMGE-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.71
Rot. Bonds9

About 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol

3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol (PubChem CID 45207605) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
PubChem CID45207605
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
SMILESCCS(=O)(=O)c1ncc(CN2CCCC(CCCO)C2)n1Cc1ccccc1
InChIInChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-14-20(24(21)16-19-8-4-3-5-9-19)17-23-12-6-10-18(15-23)11-7-13-25/h3-5,8-9,14,18,25H,2,6-7,10-13,15-17H2,1H3
InChIKeyQFAPTRFVPOYMGE-UHFFFAOYSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45215287
(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
(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 29213485
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
3-[1-[[4-(N-methylanilino)phenyl]methyl]piperidin-3-yl]propan-1-ol
CID 77094866
(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
CID 42098539
(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 42510396
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
CID 45218003
[(3S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26407966
[(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26407964
2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 25286200

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol (CID 45207605) is 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol is CCS(=O)(=O)c1ncc(CN2CCCC(CCCO)C2)n1Cc1ccccc1.
What is the InChIKey of 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol?
The InChIKey is QFAPTRFVPOYMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-14-20(24(21)16-19-8-4-3-5-9-19)17-23-12-6-10-18(15-23)11-7-13-25/h3-5,8-9,14,18,25H,2,6-7,10-13,15-17H2,1H3.
What are the key properties of 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol?
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol has a molecular weight of 405.56 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 45207605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).