ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate

C30H37N3O3S — CID 3322212

IUPACethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2CC)CC1
InChIInChI=1S/C30H37N3O3S/c1-3-33-28(24-15-9-6-10-16-24)27(23-13-7-5-8-14-23)31-30(33)37-22-12-11-17-26(34)32-20-18-25(19-21-32)29(35)36-4-2/h5-10,13-16,25H,3-4,11-12,17-22H2,1-2H3
InChIKeyFTMPBTYGTKYBPB-UHFFFAOYSA-N
MW519.71 g/mol
LogP6.30
Rot. Bonds11

About ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate

ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate (PubChem CID 3322212) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
PubChem CID3322212
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Nameethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2CC)CC1
InChIInChI=1S/C30H37N3O3S/c1-3-33-28(24-15-9-6-10-16-24)27(23-13-7-5-8-14-23)31-30(33)37-22-12-11-17-26(34)32-20-18-25(19-21-32)29(35)36-4-2/h5-10,13-16,25H,3-4,11-12,17-22H2,1-2H3
InChIKeyFTMPBTYGTKYBPB-UHFFFAOYSA-N
XLogP6.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42731041
ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42742607
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721
ethyl 1-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7145614
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate
CID 114014584
ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide
CID 5114065
5-(4,5-diphenyl-1-propan-2-ylimidazol-2-yl)sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-1-one
CID 5237484
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 18100440

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate (CID 3322212) is ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2CC)CC1.
What is the InChIKey of ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
The InChIKey is FTMPBTYGTKYBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-3-33-28(24-15-9-6-10-16-24)27(23-13-7-5-8-14-23)31-30(33)37-22-12-11-17-26(34)32-20-18-25(19-21-32)29(35)36-4-2/h5-10,13-16,25H,3-4,11-12,17-22H2,1-2H3.
What are the key properties of ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate?
ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate has a molecular weight of 519.71 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3322212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).