ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C24H28N4O4S — CID 25467274

IUPACethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)CC1
InChIInChI=1S/C24H28N4O4S/c1-3-31-23(30)18-9-11-27(12-10-18)21(29)16-33-24-26-25-22(19-7-4-6-17(2)14-19)28(24)15-20-8-5-13-32-20/h4-8,13-14,18H,3,9-12,15-16H2,1-2H3
InChIKeyXDQLGBVGWCNCGR-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.79
Rot. Bonds8

About ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 25467274) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID25467274
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Nameethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)CC1
InChIInChI=1S/C24H28N4O4S/c1-3-31-23(30)18-9-11-27(12-10-18)21(29)16-33-24-26-25-22(19-7-4-6-17(2)14-19)28(24)15-20-8-5-13-32-20/h4-8,13-14,18H,3,9-12,15-16H2,1-2H3
InChIKeyXDQLGBVGWCNCGR-UHFFFAOYSA-N
XLogP3.79
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55486461
ethyl 4-[2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 29319416
1-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 78793905
1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7549292
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7681089
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8537859
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55673481
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 55524990
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 17453548
ethyl 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163036
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808197

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 25467274) is ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is XDQLGBVGWCNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-3-31-23(30)18-9-11-27(12-10-18)21(29)16-33-24-26-25-22(19-7-4-6-17(2)14-19)28(24)15-20-8-5-13-32-20/h4-8,13-14,18H,3,9-12,15-16H2,1-2H3.
What are the key properties of ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 25467274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).