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

C22H24ClNO4S — CID 45193971

IUPACethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2csc(C(C)=O)c2)C1
InChIInChI=1S/C22H24ClNO4S/c1-3-28-21(27)22(12-16-6-4-7-18(23)10-16)8-5-9-24(14-22)20(26)17-11-19(15(2)25)29-13-17/h4,6-7,10-11,13H,3,5,8-9,12,14H2,1-2H3
InChIKeyLYPBSUSUMPGSNL-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45193971) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45193971
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Nameethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2csc(C(C)=O)c2)C1
InChIInChI=1S/C22H24ClNO4S/c1-3-28-21(27)22(12-16-6-4-7-18(23)10-16)8-5-9-24(14-22)20(26)17-11-19(15(2)25)29-13-17/h4,6-7,10-11,13H,3,5,8-9,12,14H2,1-2H3
InChIKeyLYPBSUSUMPGSNL-UHFFFAOYSA-N
XLogP4.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45192756
Ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-chlorobenzyl)-4-piperidinecarboxylate
CID 16188316
1-(4-{[3-(4-Chlorobenzoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone
CID 24793134
Ethyl 3-(2-methylbenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 24817222
Ethyl 3-(3-chlorobenzyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinecarboxylate
CID 24819010
Ethyl 3-(2-fluorobenzyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxylate
CID 45195714
Ethyl 1-[(5-acetyl-2-thienyl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 45240730
Ethyl 4-(2-chlorobenzyl)-1-(3-thienylcarbonyl)-4-piperidinecarboxylate
CID 26318508
Ethyl 4-(4-chlorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinecarboxylate
CID 25452245
Ethyl 3-(4-fluorobenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45186526
3-chloro-N-(tetrahydro-2H-pyran-4-yl)-N-(2-(thiophen-2-yl)ethyl)benzamide
CID 76147263
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate (CID 45193971) is ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2csc(C(C)=O)c2)C1.
What is the InChIKey of ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is LYPBSUSUMPGSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4S/c1-3-28-21(27)22(12-16-6-4-7-18(23)10-16)8-5-9-24(14-22)20(26)17-11-19(15(2)25)29-13-17/h4,6-7,10-11,13H,3,5,8-9,12,14H2,1-2H3.
What are the key properties of ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 433.96 g/mol, XLogP of 4.63, 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-3-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45193971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).