2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid

C19H21N3O2S — CID 18918526

IUPAC2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid
SMILESO=C(S)Cc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c23-18(16-3-1-15(2-4-16)13-19(24)25)14-21-9-11-22(12-10-21)17-5-7-20-8-6-17/h1-8H,9-14H2,(H,24,25)
InChIKeyLMQOKRWQODPAHU-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid

2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid (PubChem CID 18918526) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid
PubChem CID18918526
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid
SMILESO=C(S)Cc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c23-18(16-3-1-15(2-4-16)13-19(24)25)14-21-9-11-22(12-10-21)17-5-7-20-8-6-17/h1-8H,9-14H2,(H,24,25)
InChIKeyLMQOKRWQODPAHU-UHFFFAOYSA-N
XLogP2.09
TPSA53.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]acetic acid
CID 18918340
N-methyl-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetamide
CID 18918579
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
2-[3-(carboxymethoxy)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18924090
2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918578
2-[2-methoxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetic acid
CID 18918247
methyl 2-[2-methyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate
CID 18918268
[2-tert-butyl-4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl] acetate
CID 19030688
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
CID 70110345
2-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoylamino]phenyl]acetic acid
CID 15383406
3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
CID 156641365

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid?
The IUPAC name of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid (CID 18918526) is 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid.
What is the SMILES notation for 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid?
The canonical SMILES for 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid is O=C(S)Cc1ccc(C(=O)CN2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid?
The InChIKey is LMQOKRWQODPAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-18(16-3-1-15(2-4-16)13-19(24)25)14-21-9-11-22(12-10-21)17-5-7-20-8-6-17/h1-8H,9-14H2,(H,24,25).
What are the key properties of 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid?
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid has a molecular weight of 355.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid is sourced from PubChem (CID 18918526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).