ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C23H27NO4S — CID 45240730

IUPACethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(C(C)=O)s2)C1
InChIInChI=1S/C23H27NO4S/c1-4-28-22(27)23(14-18-9-6-5-8-16(18)2)12-7-13-24(15-23)21(26)20-11-10-19(29-20)17(3)25/h5-6,8-11H,4,7,12-15H2,1-3H3
InChIKeyAYWQBBKTLJWTTG-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.29
Rot. Bonds6

About ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 45240730) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID45240730
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Nameethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(C(C)=O)s2)C1
InChIInChI=1S/C23H27NO4S/c1-4-28-22(27)23(14-18-9-6-5-8-16(18)2)12-7-13-24(15-23)21(26)20-11-10-19(29-20)17(3)25/h5-6,8-11H,4,7,12-15H2,1-3H3
InChIKeyAYWQBBKTLJWTTG-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 16190507
Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 16190552
(3-Methylol-3-phenethyl-piperidino)-(2-thienyl)methanone
CID 24816681
Ethyl 3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45192756
1-[5-[3-(Hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 24790656
Ethyl 3-[(2-methylphenyl)methyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 24817222
Ethyl 3-(2-fluorobenzyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxylate
CID 45195714
Ethyl 3-benzyl-1-[2-(methylthio)benzoyl]-3-piperidinecarboxylate
CID 45175657
Ethyl 1-[(5-acetyl-3-thienyl)carbonyl]-3-(3-chlorobenzyl)-3-piperidinecarboxylate
CID 45193971
7-[(5-Methyl-4-phenyl-3-thienyl)carbonyl]-2-oxa-7-azaspiro[4.5]decane
CID 72905815
4-Benzyl-9-(5-methylthiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124078850
Ethyl 3-(4-fluorobenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45186526

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 45240730) is ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc(C(C)=O)s2)C1.
What is the InChIKey of ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is AYWQBBKTLJWTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-28-22(27)23(14-18-9-6-5-8-16(18)2)12-7-13-24(15-23)21(26)20-11-10-19(29-20)17(3)25/h5-6,8-11H,4,7,12-15H2,1-3H3.
What are the key properties of ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45240730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).