ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate

C23H32ClN5O3S — CID 55438980

IUPACethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate
SMILESCCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)NC2CCN(C(=O)OCC)CC2)c1=S
InChIInChI=1S/C23H32ClN5O3S/c1-3-5-13-28-21(17-6-8-18(24)9-7-17)26-29(22(28)33)16-12-20(30)25-19-10-14-27(15-11-19)23(31)32-4-2/h6-9,19H,3-5,10-16H2,1-2H3,(H,25,30)
InChIKeyWHSQUNLYHGJYNL-UHFFFAOYSA-N
MW494.06 g/mol
LogP4.66
Rot. Bonds9

About ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate (PubChem CID 55438980) has the molecular formula C23H32ClN5O3S and a molecular weight of 494.06 g/mol. Its IUPAC name is ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate
PubChem CID55438980
Molecular FormulaC23H32ClN5O3S
Molecular Weight494.06 g/mol
Exact Mass493.19
IUPAC Nameethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate
SMILESCCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)NC2CCN(C(=O)OCC)CC2)c1=S
InChIInChI=1S/C23H32ClN5O3S/c1-3-5-13-28-21(17-6-8-18(24)9-7-17)26-29(22(28)33)16-12-20(30)25-19-10-14-27(15-11-19)23(31)32-4-2/h6-9,19H,3-5,10-16H2,1-2H3,(H,25,30)
InChIKeyWHSQUNLYHGJYNL-UHFFFAOYSA-N
XLogP4.66
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(5-chloro-3-phenylindazol-1-yl)butanoylamino]piperidine-1-carboxylate
CID 46259697
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476
ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]piperidine-1-carboxylate
CID 51193856
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 113201492
ethyl 4-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 17409577
ethyl 4-[3-(4-chlorophenyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
CID 118167079
ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
CID 24553986
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 17481924

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate (CID 55438980) is ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate is CCCCn1c(-c2ccc(Cl)cc2)nn(CCC(=O)NC2CCN(C(=O)OCC)CC2)c1=S.
What is the InChIKey of ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate?
The InChIKey is WHSQUNLYHGJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3S/c1-3-5-13-28-21(17-6-8-18(24)9-7-17)26-29(22(28)33)16-12-20(30)25-19-10-14-27(15-11-19)23(31)32-4-2/h6-9,19H,3-5,10-16H2,1-2H3,(H,25,30).
What are the key properties of ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate has a molecular weight of 494.06 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 55438980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).