(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine

C21H31N3O2S — CID 42098539

IUPAC(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
SMILESCC(C)Cn1c(CN2CCC[C@@H](C)C2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H31N3O2S/c1-17(2)13-24-20(15-23-11-7-8-18(3)14-23)12-22-21(24)27(25,26)16-19-9-5-4-6-10-19/h4-6,9-10,12,17-18H,7-8,11,13-16H2,1-3H3/t18-/m1/s1
InChIKeyYBOZLVWTJZWJPU-GOSISDBHSA-N
MW389.57 g/mol
LogP3.74
Rot. Bonds7

About (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine

(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine (PubChem CID 42098539) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
PubChem CID42098539
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
SMILESCC(C)Cn1c(CN2CCC[C@@H](C)C2)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H31N3O2S/c1-17(2)13-24-20(15-23-11-7-8-18(3)14-23)12-22-21(24)27(25,26)16-19-9-5-4-6-10-19/h4-6,9-10,12,17-18H,7-8,11,13-16H2,1-3H3/t18-/m1/s1
InChIKeyYBOZLVWTJZWJPU-GOSISDBHSA-N
XLogP3.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42454774
[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45250713
(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 25274645
1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45215287
(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 29213485
1-benzyl-3-methylpiperidine
CID 2794856
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
CID 45207605
(2R)-3-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 42529111
1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 42510396
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 42288875
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 25286051

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine?
The IUPAC name of (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine (CID 42098539) is (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine.
What is the SMILES notation for (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine?
The canonical SMILES for (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine is CC(C)Cn1c(CN2CCC[C@@H](C)C2)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine?
The InChIKey is YBOZLVWTJZWJPU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-17(2)13-24-20(15-23-11-7-8-18(3)14-23)12-22-21(24)27(25,26)16-19-9-5-4-6-10-19/h4-6,9-10,12,17-18H,7-8,11,13-16H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine?
(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine has a molecular weight of 389.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine is sourced from PubChem (CID 42098539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).