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

C17H29N3O5S — CID 42097669

IUPACethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(S(C)(=O)=O)n2CCCOC)CC1
InChIInChI=1S/C17H29N3O5S/c1-4-25-16(21)14-6-9-19(10-7-14)13-15-12-18-17(26(3,22)23)20(15)8-5-11-24-2/h12,14H,4-11,13H2,1-3H3
InChIKeyUOWYMFYLASCRTF-UHFFFAOYSA-N
MW387.50 g/mol
LogP1.10
Rot. Bonds9

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

ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 42097669) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID42097669
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Nameethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(S(C)(=O)=O)n2CCCOC)CC1
InChIInChI=1S/C17H29N3O5S/c1-4-25-16(21)14-6-9-19(10-7-14)13-15-12-18-17(26(3,22)23)20(15)8-5-11-24-2/h12,14H,4-11,13H2,1-3H3
InChIKeyUOWYMFYLASCRTF-UHFFFAOYSA-N
XLogP1.10
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine
CID 29149768
1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 42098570
N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 42595872
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)methyl]-2-pyrrolidinone
CID 45202394
1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45202528
1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine
CID 45225709
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 N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 25279999

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate (CID 42097669) is ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cnc(S(C)(=O)=O)n2CCCOC)CC1.
What is the InChIKey of ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is UOWYMFYLASCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-4-25-16(21)14-6-9-19(10-7-14)13-15-12-18-17(26(3,22)23)20(15)8-5-11-24-2/h12,14H,4-11,13H2,1-3H3.
What are the key properties of ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 1.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42097669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).