2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C19H26FN3O3S — CID 69467782

IUPAC2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC(=O)C(SC1(CC(=O)O)Nc2ccc(F)cc2N1)C1CCCNC1
InChIInChI=1S/C19H26FN3O3S/c1-2-4-16(24)18(12-5-3-8-21-11-12)27-19(10-17(25)26)22-14-7-6-13(20)9-15(14)23-19/h6-7,9,12,18,21-23H,2-5,8,10-11H2,1H3,(H,25,26)
InChIKeyQTCMIDJPOCEGJM-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.26
Rot. Bonds8

About 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69467782) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69467782
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC(=O)C(SC1(CC(=O)O)Nc2ccc(F)cc2N1)C1CCCNC1
InChIInChI=1S/C19H26FN3O3S/c1-2-4-16(24)18(12-5-3-8-21-11-12)27-19(10-17(25)26)22-14-7-6-13(20)9-15(14)23-19/h6-7,9,12,18,21-23H,2-5,8,10-11H2,1H3,(H,25,26)
InChIKeyQTCMIDJPOCEGJM-UHFFFAOYSA-N
XLogP3.26
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69467782) is 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCCC(=O)C(SC1(CC(=O)O)Nc2ccc(F)cc2N1)C1CCCNC1.
What is the InChIKey of 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is QTCMIDJPOCEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-2-4-16(24)18(12-5-3-8-21-11-12)27-19(10-17(25)26)22-14-7-6-13(20)9-15(14)23-19/h6-7,9,12,18,21-23H,2-5,8,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(2-oxo-1-piperidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69467782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).