[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C21H24N2O3S — CID 7158864

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H24N2O3S/c24-20(14-26-21(25)19-13-15-5-4-6-18(15)27-19)22-16-7-9-17(10-8-16)23-11-2-1-3-12-23/h7-10,13H,1-6,11-12,14H2,(H,22,24)
InChIKeyCUYDBKOGDWFMDH-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.02
Rot. Bonds5

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 7158864) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID7158864
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H24N2O3S/c24-20(14-26-21(25)19-13-15-5-4-6-18(15)27-19)22-16-7-9-17(10-8-16)23-11-2-1-3-12-23/h7-10,13H,1-6,11-12,14H2,(H,22,24)
InChIKeyCUYDBKOGDWFMDH-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7158819
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7262631
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4590438
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4655911
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352121
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 7158864) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is CUYDBKOGDWFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-20(14-26-21(25)19-13-15-5-4-6-18(15)27-19)22-16-7-9-17(10-8-16)23-11-2-1-3-12-23/h7-10,13H,1-6,11-12,14H2,(H,22,24).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.02, 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] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7158864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).