4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid

C22H28N2O2S — CID 70093201

IUPAC4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid
SMILESCC(C)CC(Sc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H28N2O2S/c1-16(2)15-21(22(25)26)27-20-9-5-18(6-10-20)17-3-7-19(8-4-17)24-13-11-23-12-14-24/h3-10,16,21,23H,11-15H2,1-2H3,(H,25,26)
InChIKeyGIMXDGRHTYRIFQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.35
Rot. Bonds7

About 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid

4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid (PubChem CID 70093201) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid
PubChem CID70093201
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid
SMILESCC(C)CC(Sc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H28N2O2S/c1-16(2)15-21(22(25)26)27-20-9-5-18(6-10-20)17-3-7-19(8-4-17)24-13-11-23-12-14-24/h3-10,16,21,23H,11-15H2,1-2H3,(H,25,26)
InChIKeyGIMXDGRHTYRIFQ-UHFFFAOYSA-N
XLogP4.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
CID 87715825
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680
N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 22235772
(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 86594566
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid?
The IUPAC name of 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid (CID 70093201) is 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid?
The canonical SMILES for 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid is CC(C)CC(Sc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid?
The InChIKey is GIMXDGRHTYRIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16(2)15-21(22(25)26)27-20-9-5-18(6-10-20)17-3-7-19(8-4-17)24-13-11-23-12-14-24/h3-10,16,21,23H,11-15H2,1-2H3,(H,25,26).
What are the key properties of 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid?
4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid has a molecular weight of 384.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 70093201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).