ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

C25H33N3O4S — CID 55486464

IUPACethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2ncc(-c3ccccc3)n2CC2CCCO2)CC1
InChIInChI=1S/C25H33N3O4S/c1-3-31-24(30)20-11-13-27(14-12-20)23(29)18(2)33-25-26-16-22(19-8-5-4-6-9-19)28(25)17-21-10-7-15-32-21/h4-6,8-9,16,18,20-21H,3,7,10-15,17H2,1-2H3
InChIKeyPYXIKOKNKNUWQL-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.01
Rot. Bonds8

About ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (PubChem CID 55486464) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
PubChem CID55486464
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nameethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2ncc(-c3ccccc3)n2CC2CCCO2)CC1
InChIInChI=1S/C25H33N3O4S/c1-3-31-24(30)20-11-13-27(14-12-20)23(29)18(2)33-25-26-16-22(19-8-5-4-6-9-19)28(25)17-21-10-7-15-32-21/h4-6,8-9,16,18,20-21H,3,7,10-15,17H2,1-2H3
InChIKeyPYXIKOKNKNUWQL-UHFFFAOYSA-N
XLogP4.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(2R)-N-ethyl-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 40790828
(2R)-N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 40790824
(2R)-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 30943083
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24591682
(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 1169968
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 24591684
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738
(2R)-N-(3-fluorophenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 25417286
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate (CID 55486464) is ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2ncc(-c3ccccc3)n2CC2CCCO2)CC1.
What is the InChIKey of ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
The InChIKey is PYXIKOKNKNUWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-3-31-24(30)20-11-13-27(14-12-20)23(29)18(2)33-25-26-16-22(19-8-5-4-6-9-19)28(25)17-21-10-7-15-32-21/h4-6,8-9,16,18,20-21H,3,7,10-15,17H2,1-2H3.
What are the key properties of ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55486464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).