2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C22H33N3O3S — CID 69466348

IUPAC2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCCCCC(=O)C(SC1(CC(=O)O)Nc2ccccc2N1)C1CCCNC1
InChIInChI=1S/C22H33N3O3S/c1-2-3-4-5-12-19(26)21(16-9-8-13-23-15-16)29-22(14-20(27)28)24-17-10-6-7-11-18(17)25-22/h6-7,10-11,16,21,23-25H,2-5,8-9,12-15H2,1H3,(H,27,28)
InChIKeyXULKVSATPHLKFT-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.29
Rot. Bonds11

About 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69466348) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69466348
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCCCCC(=O)C(SC1(CC(=O)O)Nc2ccccc2N1)C1CCCNC1
InChIInChI=1S/C22H33N3O3S/c1-2-3-4-5-12-19(26)21(16-9-8-13-23-15-16)29-22(14-20(27)28)24-17-10-6-7-11-18(17)25-22/h6-7,10-11,16,21,23-25H,2-5,8-9,12-15H2,1H3,(H,27,28)
InChIKeyXULKVSATPHLKFT-UHFFFAOYSA-N
XLogP4.29
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69466348) is 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCCCCCC(=O)C(SC1(CC(=O)O)Nc2ccccc2N1)C1CCCNC1.
What is the InChIKey of 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is XULKVSATPHLKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-2-3-4-5-12-19(26)21(16-9-8-13-23-15-16)29-22(14-20(27)28)24-17-10-6-7-11-18(17)25-22/h6-7,10-11,16,21,23-25H,2-5,8-9,12-15H2,1H3,(H,27,28).
What are the key properties of 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 419.59 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1-piperidin-3-yloctyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).