[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate

C22H28N2O3S — CID 7262631

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)sc1C
InChIInChI=1S/C22H28N2O3S/c1-3-7-17-14-20(28-16(17)2)22(26)27-15-21(25)23-18-8-10-19(11-9-18)24-12-5-4-6-13-24/h8-11,14H,3-7,12-13,15H2,1-2H3,(H,23,25)
InChIKeyZDGAXUXVXBEKHH-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.79
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7262631) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7262631
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)sc1C
InChIInChI=1S/C22H28N2O3S/c1-3-7-17-14-20(28-16(17)2)22(26)27-15-21(25)23-18-8-10-19(11-9-18)24-12-5-4-6-13-24/h8-11,14H,3-7,12-13,15H2,1-2H3,(H,23,25)
InChIKeyZDGAXUXVXBEKHH-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.79
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-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594118
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418970
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418679
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516847
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847451
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 16624353
(2-anilino-2-oxoethyl) 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651356
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7262631) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)sc1C.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is ZDGAXUXVXBEKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-7-17-14-20(28-16(17)2)22(26)27-15-21(25)23-18-8-10-19(11-9-18)24-12-5-4-6-13-24/h8-11,14H,3-7,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 4.79, 7 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] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7262631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).