2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid

C25H27N3O2S — CID 54322604

IUPAC2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCN1CCN(Cc2cccnc2-c2ccccc2)CC1
InChIInChI=1S/C25H27N3O2S/c29-25(30)22-10-4-5-11-23(22)31-18-17-27-13-15-28(16-14-27)19-21-9-6-12-26-24(21)20-7-2-1-3-8-20/h1-12H,13-19H2,(H,29,30)
InChIKeySSRBHLXXEKCTIN-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.36
Rot. Bonds8

About 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid

2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid (PubChem CID 54322604) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid
PubChem CID54322604
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCN1CCN(Cc2cccnc2-c2ccccc2)CC1
InChIInChI=1S/C25H27N3O2S/c29-25(30)22-10-4-5-11-23(22)31-18-17-27-13-15-28(16-14-27)19-21-9-6-12-26-24(21)20-7-2-1-3-8-20/h1-12H,13-19H2,(H,29,30)
InChIKeySSRBHLXXEKCTIN-UHFFFAOYSA-N
XLogP4.36
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid (CID 54322604) is 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCN1CCN(Cc2cccnc2-c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid?
The InChIKey is SSRBHLXXEKCTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-25(30)22-10-4-5-11-23(22)31-18-17-27-13-15-28(16-14-27)19-21-9-6-12-26-24(21)20-7-2-1-3-8-20/h1-12H,13-19H2,(H,29,30).
What are the key properties of 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid?
2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid has a molecular weight of 433.58 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-phenyl-3-pyridinyl)methyl]piperazin-1-yl]ethylsulfanyl]benzoic acid is sourced from PubChem (CID 54322604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).