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

C16H27N3O4S — CID 45202528

IUPAC1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCOCCCn1c(CN2CCCC(C(C)=O)C2)cnc1S(C)(=O)=O
InChIInChI=1S/C16H27N3O4S/c1-13(20)14-6-4-7-18(11-14)12-15-10-17-16(24(3,21)22)19(15)8-5-9-23-2/h10,14H,4-9,11-12H2,1-3H3
InChIKeyQEHLWXVVXKNVIC-UHFFFAOYSA-N
MW357.48 g/mol
LogP1.12
Rot. Bonds8

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

1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone (PubChem CID 45202528) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone
PubChem CID45202528
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCOCCCn1c(CN2CCCC(C(C)=O)C2)cnc1S(C)(=O)=O
InChIInChI=1S/C16H27N3O4S/c1-13(20)14-6-4-7-18(11-14)12-15-10-17-16(24(3,21)22)19(15)8-5-9-23-2/h10,14H,4-9,11-12H2,1-3H3
InChIKeyQEHLWXVVXKNVIC-UHFFFAOYSA-N
XLogP1.12
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide
CID 45199276
(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 45178170
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine
CID 29149768
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 42098570
(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 45171266
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
1-[(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45202394
1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine
CID 45217456

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone (CID 45202528) is 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone is COCCCn1c(CN2CCCC(C(C)=O)C2)cnc1S(C)(=O)=O.
What is the InChIKey of 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The InChIKey is QEHLWXVVXKNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-13(20)14-6-4-7-18(11-14)12-15-10-17-16(24(3,21)22)19(15)8-5-9-23-2/h10,14H,4-9,11-12H2,1-3H3.
What are the key properties of 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone?
1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 1.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 45202528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).