[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate

C20H24N2O3S — CID 7594118

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)s1
InChIInChI=1S/C20H24N2O3S/c1-14-12-18(15(2)26-14)20(24)25-13-19(23)21-16-6-8-17(9-7-16)22-10-4-3-5-11-22/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,21,23)
InChIKeyDJLNGBCQBIYFFP-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.15
Rot. Bonds5

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7594118) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7594118
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)s1
InChIInChI=1S/C20H24N2O3S/c1-14-12-18(15(2)26-14)20(24)25-13-19(23)21-16-6-8-17(9-7-16)22-10-4-3-5-11-22/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,21,23)
InChIKeyDJLNGBCQBIYFFP-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
[2-(4-acetylanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648305
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203566
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7594118) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C)s1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is DJLNGBCQBIYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-12-18(15(2)26-14)20(24)25-13-19(23)21-16-6-8-17(9-7-16)22-10-4-3-5-11-22/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7594118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).