(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane

C22H31N3O2S — CID 25274645

IUPAC(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCC(C)Cn1c(CN2C[C@@H]3CCC[C@H]2C3)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H31N3O2S/c1-17(2)13-25-21(15-24-14-19-9-6-10-20(24)11-19)12-23-22(25)28(26,27)16-18-7-4-3-5-8-18/h3-5,7-8,12,17,19-20H,6,9-11,13-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyUTOBSKIHIPRBIP-UXHICEINSA-N
MW401.58 g/mol
LogP3.89
Rot. Bonds7

About (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane

(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane (PubChem CID 25274645) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
PubChem CID25274645
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCC(C)Cn1c(CN2C[C@@H]3CCC[C@H]2C3)cnc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H31N3O2S/c1-17(2)13-25-21(15-24-14-19-9-6-10-20(24)11-19)12-23-22(25)28(26,27)16-18-7-4-3-5-8-18/h3-5,7-8,12,17,19-20H,6,9-11,13-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyUTOBSKIHIPRBIP-UXHICEINSA-N
XLogP3.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

[1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45250713
(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
(2R)-3-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl-methylamino]propane-1,2-diol
CID 42529111
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 29026509
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 25286051
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 42288875
(1S)-N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42513649
(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 29213485
N-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-3-methyl-N-propan-2-ylbutanamide
CID 93146950
N-cyclopropyl-2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280546
1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45215287

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane (CID 25274645) is (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane is CC(C)Cn1c(CN2C[C@@H]3CCC[C@H]2C3)cnc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
The InChIKey is UTOBSKIHIPRBIP-UXHICEINSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-17(2)13-25-21(15-24-14-19-9-6-10-20(24)11-19)12-23-22(25)28(26,27)16-18-7-4-3-5-8-18/h3-5,7-8,12,17,19-20H,6,9-11,13-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane?
(1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane has a molecular weight of 401.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).