prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate

C26H36N4O3S — CID 143242106

IUPACprop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate
SMILESC=CCOC(=O)C(C#N)C1SC(CNc2cccc(CCCN3CCCCC3)c2)C(=O)N1CC
InChIInChI=1S/C26H36N4O3S/c1-3-16-33-26(32)22(18-27)25-30(4-2)24(31)23(34-25)19-28-21-12-8-10-20(17-21)11-9-15-29-13-6-5-7-14-29/h3,8,10,12,17,22-23,25,28H,1,4-7,9,11,13-16,19H2,2H3
InChIKeyHOMPXXXYNGVGPW-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.68
Rot. Bonds12

About prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate

prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate (PubChem CID 143242106) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate
PubChem CID143242106
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Nameprop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate
SMILESC=CCOC(=O)C(C#N)C1SC(CNc2cccc(CCCN3CCCCC3)c2)C(=O)N1CC
InChIInChI=1S/C26H36N4O3S/c1-3-16-33-26(32)22(18-27)25-30(4-2)24(31)23(34-25)19-28-21-12-8-10-20(17-21)11-9-15-29-13-6-5-7-14-29/h3,8,10,12,17,22-23,25,28H,1,4-7,9,11,13-16,19H2,2H3
InChIKeyHOMPXXXYNGVGPW-UHFFFAOYSA-N
XLogP3.68
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate?
The IUPAC name of prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate (CID 143242106) is prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate?
The canonical SMILES for prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate is C=CCOC(=O)C(C#N)C1SC(CNc2cccc(CCCN3CCCCC3)c2)C(=O)N1CC.
What is the InChIKey of prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate?
The InChIKey is HOMPXXXYNGVGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-3-16-33-26(32)22(18-27)25-30(4-2)24(31)23(34-25)19-28-21-12-8-10-20(17-21)11-9-15-29-13-6-5-7-14-29/h3,8,10,12,17,22-23,25,28H,1,4-7,9,11,13-16,19H2,2H3.
What are the key properties of prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate?
prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate has a molecular weight of 484.67 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(3-piperidin-1-ylpropyl)anilino]methyl]-1,3-thiazolidin-2-yl]acetate is sourced from PubChem (CID 143242106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).