2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione

C57H88N6O5S — CID 153330174

IUPAC2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione
SMILESC=C(c1ccc(C)cc1)c1c(-n2c(C)nnc2CC)sc(C)c1C.CC.CC.CCC1CCC(=O)NC1=O.CCCC.CCc1c(OCC(=O)NCCCCNC(C)=C2CCC2)cccc1C(C)=O
InChIInChI=1S/C22H32N2O3.C20H23N3S.C7H11NO2.C4H10.2C2H6/c1-4-19-20(17(3)25)11-8-12-21(19)27-15-22(26)24-14-6-5-13-23-16(2)18-9-7-10-18;1-7-18-22-21-16(6)23(18)20-19(13(3)15(5)24-20)14(4)17-10-8-12(2)9-11-17;1-2-5-3-4-6(9)8-7(5)10;1-3-4-2;2*1-2/h8,11-12,23H,4-7,9-10,13-15H2,1-3H3,(H,24,26);8-11H,4,7H2,1-3,5-6H3;5H,2-4H2,1H3,(H,8,9,10);3-4H2,1-2H3;2*1-2H3
InChIKeySSFKPCHIWYGNBE-UHFFFAOYSA-N
MW969.43 g/mol
LogP13.27
Rot. Bonds17

About 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione

2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione (PubChem CID 153330174) has the molecular formula C57H88N6O5S and a molecular weight of 969.43 g/mol. Its IUPAC name is 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione.

Molecular Properties

Compound Name2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione
PubChem CID153330174
Molecular FormulaC57H88N6O5S
Molecular Weight969.43 g/mol
Exact Mass968.65
IUPAC Name2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione
SMILESC=C(c1ccc(C)cc1)c1c(-n2c(C)nnc2CC)sc(C)c1C.CC.CC.CCC1CCC(=O)NC1=O.CCCC.CCc1c(OCC(=O)NCCCCNC(C)=C2CCC2)cccc1C(C)=O
InChIInChI=1S/C22H32N2O3.C20H23N3S.C7H11NO2.C4H10.2C2H6/c1-4-19-20(17(3)25)11-8-12-21(19)27-15-22(26)24-14-6-5-13-23-16(2)18-9-7-10-18;1-7-18-22-21-16(6)23(18)20-19(13(3)15(5)24-20)14(4)17-10-8-12(2)9-11-17;1-2-5-3-4-6(9)8-7(5)10;1-3-4-2;2*1-2/h8,11-12,23H,4-7,9-10,13-15H2,1-3H3,(H,24,26);8-11H,4,7H2,1-3,5-6H3;5H,2-4H2,1H3,(H,8,9,10);3-4H2,1-2H3;2*1-2H3
InChIKeySSFKPCHIWYGNBE-UHFFFAOYSA-N
XLogP13.27
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.43
LogP ≤ 513.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione?
The IUPAC name of 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione (CID 153330174) is 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione.
What is the SMILES notation for 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione?
The canonical SMILES for 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione is C=C(c1ccc(C)cc1)c1c(-n2c(C)nnc2CC)sc(C)c1C.CC.CC.CCC1CCC(=O)NC1=O.CCCC.CCc1c(OCC(=O)NCCCCNC(C)=C2CCC2)cccc1C(C)=O.
What is the InChIKey of 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione?
The InChIKey is SSFKPCHIWYGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.C20H23N3S.C7H11NO2.C4H10.2C2H6/c1-4-19-20(17(3)25)11-8-12-21(19)27-15-22(26)24-14-6-5-13-23-16(2)18-9-7-10-18;1-7-18-22-21-16(6)23(18)20-19(13(3)15(5)24-20)14(4)17-10-8-12(2)9-11-17;1-2-5-3-4-6(9)8-7(5)10;1-3-4-2;2*1-2/h8,11-12,23H,4-7,9-10,13-15H2,1-3H3,(H,24,26);8-11H,4,7H2,1-3,5-6H3;5H,2-4H2,1H3,(H,8,9,10);3-4H2,1-2H3;2*1-2H3.
What are the key properties of 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione?
2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione has a molecular weight of 969.43 g/mol, XLogP of 13.27, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-ethylphenoxy)-N-[4-(1-cyclobutylideneethylamino)butyl]acetamide;butane;4-[4,5-dimethyl-3-[1-(4-methylphenyl)ethenyl]thiophen-2-yl]-3-ethyl-5-methyl-1,2,4-triazole;ethane;3-ethylpiperidine-2,6-dione is sourced from PubChem (CID 153330174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).