4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid

C14H17FN4O2S — CID 141105243

IUPAC4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCSc2nc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C14H17FN4O2S/c15-10-1-2-11-12(9-10)17-13(16-11)22-8-7-18-3-5-19(6-4-18)14(20)21/h1-2,9H,3-8H2,(H,16,17)(H,20,21)
InChIKeyQHUULFXXUQMARD-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.09
Rot. Bonds4

About 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid

4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 141105243) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid
PubChem CID141105243
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCSc2nc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C14H17FN4O2S/c15-10-1-2-11-12(9-10)17-13(16-11)22-8-7-18-3-5-19(6-4-18)14(20)21/h1-2,9H,3-8H2,(H,16,17)(H,20,21)
InChIKeyQHUULFXXUQMARD-UHFFFAOYSA-N
XLogP2.09
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid (CID 141105243) is 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCSc2nc3ccc(F)cc3[nH]2)CC1.
What is the InChIKey of 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is QHUULFXXUQMARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c15-10-1-2-11-12(9-10)17-13(16-11)22-8-7-18-3-5-19(6-4-18)14(20)21/h1-2,9H,3-8H2,(H,16,17)(H,20,21).
What are the key properties of 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid?
4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141105243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).