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

C21H30N4O4S — CID 42731041

IUPACethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nnc(-c3ccco3)n2CC)CC1
InChIInChI=1S/C21H30N4O4S/c1-3-25-19(17-8-7-14-29-17)22-23-21(25)30-15-6-5-9-18(26)24-12-10-16(11-13-24)20(27)28-4-2/h7-8,14,16H,3-6,9-13,15H2,1-2H3
InChIKeyIKHNCAFGYDRPSH-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.62
Rot. Bonds10

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

ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate (PubChem CID 42731041) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
PubChem CID42731041
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Nameethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCSc2nnc(-c3ccco3)n2CC)CC1
InChIInChI=1S/C21H30N4O4S/c1-3-25-19(17-8-7-14-29-17)22-23-21(25)30-15-6-5-9-18(26)24-12-10-16(11-13-24)20(27)28-4-2/h7-8,14,16H,3-6,9-13,15H2,1-2H3
InChIKeyIKHNCAFGYDRPSH-UHFFFAOYSA-N
XLogP3.62
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55408182
ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 3322212
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
ethyl 1-[5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42742607
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9294705
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116654
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359525
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 42734457
ethyl 1-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 25467274
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4820801

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate (CID 42731041) is ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCSc2nnc(-c3ccco3)n2CC)CC1.
What is the InChIKey of ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
The InChIKey is IKHNCAFGYDRPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-3-25-19(17-8-7-14-29-17)22-23-21(25)30-15-6-5-9-18(26)24-12-10-16(11-13-24)20(27)28-4-2/h7-8,14,16H,3-6,9-13,15H2,1-2H3.
What are the key properties of ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42731041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).