2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid

C19H22N2O3S — CID 72870320

IUPAC2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H22N2O3S/c1-25-15-8-6-14(7-9-15)18(19(23)24)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h2-9,18,22H,10-13H2,1H3,(H,23,24)
InChIKeyGVWWXEWBCNXSRW-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid

2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 72870320) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID72870320
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H22N2O3S/c1-25-15-8-6-14(7-9-15)18(19(23)24)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h2-9,18,22H,10-13H2,1H3,(H,23,24)
InChIKeyGVWWXEWBCNXSRW-UHFFFAOYSA-N
XLogP3.06
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97193811
(2R)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97187491
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 72841169
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
2-(3-methylsulfanylphenyl)-2-thiomorpholin-4-ylacetic acid
CID 72938744
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 25340776
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylacetamide
CID 17433888
(2S)-N-tert-butyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 9432613
(2R)-2-[4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 30740688

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid (CID 72870320) is 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(C(=O)O)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is GVWWXEWBCNXSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-25-15-8-6-14(7-9-15)18(19(23)24)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h2-9,18,22H,10-13H2,1H3,(H,23,24).
What are the key properties of 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 358.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 72870320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).