4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid

C22H22N2O3S — CID 169273270

IUPAC4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cs3)CC2)cc1
InChIInChI=1S/C22H22N2O3S/c25-20-3-1-2-17(12-20)18-13-21(28-15-18)14-23-8-10-24(11-9-23)19-6-4-16(5-7-19)22(26)27/h1-7,12-13,15,25H,8-11,14H2,(H,26,27)
InChIKeyDYFHYUAOOATGSS-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.14
Rot. Bonds5

About 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 169273270) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid
PubChem CID169273270
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cs3)CC2)cc1
InChIInChI=1S/C22H22N2O3S/c25-20-3-1-2-17(12-20)18-13-21(28-15-18)14-23-8-10-24(11-9-23)19-6-4-16(5-7-19)22(26)27/h1-7,12-13,15,25H,8-11,14H2,(H,26,27)
InChIKeyDYFHYUAOOATGSS-UHFFFAOYSA-N
XLogP4.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid
CID 169272421
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
prop-2-enyl 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272411

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid (CID 169273270) is 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cs3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is DYFHYUAOOATGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-20-3-1-2-17(12-20)18-13-21(28-15-18)14-23-8-10-24(11-9-23)19-6-4-16(5-7-19)22(26)27/h1-7,12-13,15,25H,8-11,14H2,(H,26,27).
What are the key properties of 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 394.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 169273270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).