ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C19H23ClN4O3S — CID 54584960

IUPACethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCCc3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C19H23ClN4O3S/c1-2-27-18(25)14-12-16(20)17(22-13-14)23-7-9-24(10-8-23)19(26)21-6-5-15-4-3-11-28-15/h3-4,11-13H,2,5-10H2,1H3,(H,21,26)
InChIKeyXUQNUGXXFSUGFH-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.05
Rot. Bonds6

About ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54584960) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54584960
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Nameethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCCc3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C19H23ClN4O3S/c1-2-27-18(25)14-12-16(20)17(22-13-14)23-7-9-24(10-8-23)19(26)21-6-5-15-4-3-11-28-15/h3-4,11-13H,2,5-10H2,1H3,(H,21,26)
InChIKeyXUQNUGXXFSUGFH-UHFFFAOYSA-N
XLogP3.05
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 6-(4-aminopiperidin-1-yl)-5-chloropyridine-3-carboxylate;dihydrochloride
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CID 87867883
CID 87867883
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4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 54584960) is ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3cccs3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XUQNUGXXFSUGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-2-27-18(25)14-12-16(20)17(22-13-14)23-7-9-24(10-8-23)19(26)21-6-5-15-4-3-11-28-15/h3-4,11-13H,2,5-10H2,1H3,(H,21,26).
What are the key properties of ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 422.94 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54584960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).