N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide

C23H24ClN3O2S — CID 3242022

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c24-19-5-3-17(4-6-19)7-11-25-22(28)18-8-14-27(15-9-18)23(29)21-20(10-16-30-21)26-12-1-2-13-26/h1-6,10,12-13,16,18H,7-9,11,14-15H2,(H,25,28)
InChIKeyCJASGCDXTGZLAE-UHFFFAOYSA-N
MW441.98 g/mol
LogP4.40
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 3242022) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID3242022
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C23H24ClN3O2S/c24-19-5-3-17(4-6-19)7-11-25-22(28)18-8-14-27(15-9-18)23(29)21-20(10-16-30-21)26-12-1-2-13-26/h1-6,10,12-13,16,18H,7-9,11,14-15H2,(H,25,28)
InChIKeyCJASGCDXTGZLAE-UHFFFAOYSA-N
XLogP4.40
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (CID 3242022) is N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is CJASGCDXTGZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c24-19-5-3-17(4-6-19)7-11-25-22(28)18-8-14-27(15-9-18)23(29)21-20(10-16-30-21)26-12-1-2-13-26/h1-6,10,12-13,16,18H,7-9,11,14-15H2,(H,25,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3242022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).