1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone

C22H29N3O5S — CID 3712587

IUPAC1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone
SMILESCOCCOCn1ccnc1C1CCN(C(=O)CS(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O5S/c1-29-14-15-30-18-25-13-10-23-22(25)20-7-11-24(12-8-20)21(26)17-31(27,28)16-9-19-5-3-2-4-6-19/h2-6,9-10,13,16,20H,7-8,11-12,14-15,17-18H2,1H3
InChIKeyMNUHBJBIHUDFLL-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.30
Rot. Bonds10

About 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone

1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone (PubChem CID 3712587) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone
PubChem CID3712587
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone
SMILESCOCCOCn1ccnc1C1CCN(C(=O)CS(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O5S/c1-29-14-15-30-18-25-13-10-23-22(25)20-7-11-24(12-8-20)21(26)17-31(27,28)16-9-19-5-3-2-4-6-19/h2-6,9-10,13,16,20H,7-8,11-12,14-15,17-18H2,1H3
InChIKeyMNUHBJBIHUDFLL-UHFFFAOYSA-N
XLogP2.30
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.30
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

4-[2-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4997518
3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3864611
(3,6-dichloro-2-pyridinyl)-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3856154
1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 72919738
(1S)-3-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-1-phenylpropan-1-ol
CID 70746404
[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 97275791
[4-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 3867153
4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3697587
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72932343
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72863467
(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97122655
2-(3-fluoro-4-hydroxyphenyl)-1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 70715056

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone?
The IUPAC name of 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone (CID 3712587) is 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone?
The canonical SMILES for 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone is COCCOCn1ccnc1C1CCN(C(=O)CS(=O)(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone?
The InChIKey is MNUHBJBIHUDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-14-15-30-18-25-13-10-23-22(25)20-7-11-24(12-8-20)21(26)17-31(27,28)16-9-19-5-3-2-4-6-19/h2-6,9-10,13,16,20H,7-8,11-12,14-15,17-18H2,1H3.
What are the key properties of 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone?
1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone has a molecular weight of 447.56 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-phenylethenylsulfonyl)ethanone is sourced from PubChem (CID 3712587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).