ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate

C18H31N3O4S — CID 45193982

IUPACethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C18H31N3O4S/c1-5-25-17(22)10-15-8-6-7-9-20(15)13-16-11-19-18(26(4,23)24)21(16)12-14(2)3/h11,14-15H,5-10,12-13H2,1-4H3
InChIKeyDVRDRRJUTHFZDZ-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.25
Rot. Bonds8

About ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate

ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate (PubChem CID 45193982) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate
PubChem CID45193982
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Nameethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C
InChIInChI=1S/C18H31N3O4S/c1-5-25-17(22)10-15-8-6-7-9-20(15)13-16-11-19-18(26(4,23)24)21(16)12-14(2)3/h11,14-15H,5-10,12-13H2,1-4H3
InChIKeyDVRDRRJUTHFZDZ-UHFFFAOYSA-N
XLogP2.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45202528
ethyl 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinecarboxylate
CID 45228162
ethyl (1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45235181
ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
CID 25285262
ethyl 2-[(3R)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
CID 25285266
ethyl 2-[(2R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate
CID 28767147
ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate
CID 28767153
ethyl (3R)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
CID 30868825
ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
CID 30868830
ethyl (2S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate
CID 42197048
ethyl (2R)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidine-2-carboxylate
CID 42197050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate (CID 45193982) is ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate is CCOC(=O)CC1CCCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C.
What is the InChIKey of ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate?
The InChIKey is DVRDRRJUTHFZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-5-25-17(22)10-15-8-6-7-9-20(15)13-16-11-19-18(26(4,23)24)21(16)12-14(2)3/h11,14-15H,5-10,12-13H2,1-4H3.
What are the key properties of ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate?
ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate has a molecular weight of 385.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 45193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).