3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid

C20H28N2O3S — CID 72878294

IUPAC3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)CSCCN3CCCC3)C2)c1
InChIInChI=1S/C20H28N2O3S/c23-19(15-26-12-11-21-8-1-2-9-21)22-10-4-7-18(14-22)16-5-3-6-17(13-16)20(24)25/h3,5-6,13,18H,1-2,4,7-12,14-15H2,(H,24,25)
InChIKeyGDKDDYDCCWMEEG-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.92
Rot. Bonds7

About 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid

3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 72878294) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID72878294
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)CSCCN3CCCC3)C2)c1
InChIInChI=1S/C20H28N2O3S/c23-19(15-26-12-11-21-8-1-2-9-21)22-10-4-7-18(14-22)16-5-3-6-17(13-16)20(24)25/h3,5-6,13,18H,1-2,4,7-12,14-15H2,(H,24,25)
InChIKeyGDKDDYDCCWMEEG-UHFFFAOYSA-N
XLogP2.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72840586
3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97200984
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 134066589
3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
CID 97196298

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid (CID 72878294) is 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)CSCCN3CCCC3)C2)c1.
What is the InChIKey of 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is GDKDDYDCCWMEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-19(15-26-12-11-21-8-1-2-9-21)22-10-4-7-18(14-22)16-5-3-6-17(13-16)20(24)25/h3,5-6,13,18H,1-2,4,7-12,14-15H2,(H,24,25).
What are the key properties of 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 376.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72878294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).