3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol

C20H35N3O3S — CID 25285752

IUPAC3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol
SMILESCS(=O)(=O)c1ncc(CN2CCCC[C@H]2CCCO)n1CC1CCCCC1
InChIInChI=1S/C20H35N3O3S/c1-27(25,26)20-21-14-19(23(20)15-17-8-3-2-4-9-17)16-22-12-6-5-10-18(22)11-7-13-24/h14,17-18,24H,2-13,15-16H2,1H3/t18-/m0/s1
InChIKeyNNKSIZYVUNZZPE-SFHVURJKSA-N
MW397.59 g/mol
LogP2.99
Rot. Bonds8

About 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol

3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol (PubChem CID 25285752) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol
PubChem CID25285752
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol
SMILESCS(=O)(=O)c1ncc(CN2CCCC[C@H]2CCCO)n1CC1CCCCC1
InChIInChI=1S/C20H35N3O3S/c1-27(25,26)20-21-14-19(23(20)15-17-8-3-2-4-9-17)16-22-12-6-5-10-18(22)11-7-13-24/h14,17-18,24H,2-13,15-16H2,1H3/t18-/m0/s1
InChIKeyNNKSIZYVUNZZPE-SFHVURJKSA-N
XLogP2.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol (CID 25285752) is 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol is CS(=O)(=O)c1ncc(CN2CCCC[C@H]2CCCO)n1CC1CCCCC1.
What is the InChIKey of 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol?
The InChIKey is NNKSIZYVUNZZPE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-27(25,26)20-21-14-19(23(20)15-17-8-3-2-4-9-17)16-22-12-6-5-10-18(22)11-7-13-24/h14,17-18,24H,2-13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol?
3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol has a molecular weight of 397.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]propan-1-ol is sourced from PubChem (CID 25285752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).