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

C17H19ClN4O3S — CID 24750719

IUPACethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O3S/c1-2-25-16(23)12-10-13(18)15(19-11-12)21-5-7-22(8-6-21)17(24)20-14-4-3-9-26-14/h3-4,9-11H,2,5-8H2,1H3,(H,20,24)
InChIKeyFZGDIJFXZWIPLO-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.33
Rot. Bonds4

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

ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24750719) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24750719
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Nameethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O3S/c1-2-25-16(23)12-10-13(18)15(19-11-12)21-5-7-22(8-6-21)17(24)20-14-4-3-9-26-14/h3-4,9-11H,2,5-8H2,1H3,(H,20,24)
InChIKeyFZGDIJFXZWIPLO-UHFFFAOYSA-N
XLogP3.33
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 24750719) is ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3cccs3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FZGDIJFXZWIPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-2-25-16(23)12-10-13(18)15(19-11-12)21-5-7-22(8-6-21)17(24)20-14-4-3-9-26-14/h3-4,9-11H,2,5-8H2,1H3,(H,20,24).
What are the key properties of ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 3.33, 4 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-(thiophen-2-ylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24750719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).