[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate

C17H18ClN3O3S — CID 18169535

IUPAC[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccn1
InChIInChI=1S/C17H18ClN3O3S/c18-15-5-4-13(25-15)11-20-7-9-21(10-8-20)16(22)12-24-17(23)14-3-1-2-6-19-14/h1-6H,7-12H2
InChIKeyYHMUPPNWFNSLFD-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.30
Rot. Bonds5

About [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate

[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 18169535) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID18169535
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccn1
InChIInChI=1S/C17H18ClN3O3S/c18-15-5-4-13(25-15)11-20-7-9-21(10-8-20)16(22)12-24-17(23)14-3-1-2-6-19-14/h1-6H,7-12H2
InChIKeyYHMUPPNWFNSLFD-UHFFFAOYSA-N
XLogP2.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate (CID 18169535) is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate is O=C(OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccn1.
What is the InChIKey of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is YHMUPPNWFNSLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-15-5-4-13(25-15)11-20-7-9-21(10-8-20)16(22)12-24-17(23)14-3-1-2-6-19-14/h1-6H,7-12H2.
What are the key properties of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 18169535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).