1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone

C19H31N3O3S — CID 45185699

IUPAC1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)C1
InChIInChI=1S/C19H31N3O3S/c1-15(23)17-9-6-10-21(13-17)14-18-11-20-19(26(2,24)25)22(18)12-16-7-4-3-5-8-16/h11,16-17H,3-10,12-14H2,1-2H3
InChIKeyIPZJDHDFWNSBDF-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.67
Rot. Bonds6

About 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone

1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone (PubChem CID 45185699) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone
PubChem CID45185699
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)C1
InChIInChI=1S/C19H31N3O3S/c1-15(23)17-9-6-10-21(13-17)14-18-11-20-19(26(2,24)25)22(18)12-16-7-4-3-5-8-16/h11,16-17H,3-10,12-14H2,1-2H3
InChIKeyIPZJDHDFWNSBDF-UHFFFAOYSA-N
XLogP2.67
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine
CID 45183265
1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide
CID 45199276
1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 45220137
(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 45178170
1-(cyclohexylmethyl)-2-(methylsulfonyl)-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 25273953
1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinamide
CID 25273965
1-cyclohexyl-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperazine
CID 28393918
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}methanamine
CID 30722304
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine
CID 42196262
N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine
CID 45192106
1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45202528

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone (CID 45185699) is 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone is CC(=O)C1CCCN(Cc2cnc(S(C)(=O)=O)n2CC2CCCCC2)C1.
What is the InChIKey of 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The InChIKey is IPZJDHDFWNSBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-15(23)17-9-6-10-21(13-17)14-18-11-20-19(26(2,24)25)22(18)12-16-7-4-3-5-8-16/h11,16-17H,3-10,12-14H2,1-2H3.
What are the key properties of 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone has a molecular weight of 381.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 45185699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).