ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate

C20H33N3O4S — CID 30868830

IUPACethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)C1
InChIInChI=1S/C20H33N3O4S/c1-3-27-19(24)17-10-7-11-22(14-17)15-18-12-21-20(28(2,25)26)23(18)13-16-8-5-4-6-9-16/h12,16-17H,3-11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyAIHSJTRTSOMPOS-KRWDZBQOSA-N
MW411.57 g/mol
LogP2.64
Rot. Bonds7

About ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 30868830) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID30868830
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Nameethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)C1
InChIInChI=1S/C20H33N3O4S/c1-3-27-19(24)17-10-7-11-22(14-17)15-18-12-21-20(28(2,25)26)23(18)13-16-8-5-4-6-9-16/h12,16-17H,3-11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyAIHSJTRTSOMPOS-KRWDZBQOSA-N
XLogP2.64
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide
CID 45199276
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
1-(1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45185699
N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine
CID 45192106
ethyl (1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45193982
ethyl 1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 45195013
1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45202528
4-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)carbonyl]morpholine
CID 45225562
ethyl (1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45235181
1-[(3R)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 25274226
1-[(3S)-1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 25274228
(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 25278942

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate (CID 30868830) is ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)C1.
What is the InChIKey of ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is AIHSJTRTSOMPOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-3-27-19(24)17-10-7-11-22(14-17)15-18-12-21-20(28(2,25)26)23(18)13-16-8-5-4-6-9-16/h12,16-17H,3-11,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 30868830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).