5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

C16H18FN5OS — CID 95709426

IUPAC5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)n1
InChIInChI=1S/C16H18FN5OS/c1-24-9-14-20-15(23-21-14)8-22-6-2-3-13(22)16-18-11-5-4-10(17)7-12(11)19-16/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyAOABSLXSFYZJDB-CYBMUJFWSA-N
MW347.42 g/mol
LogP3.29
Rot. Bonds5

About 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 95709426) has the molecular formula C16H18FN5OS and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID95709426
Molecular FormulaC16H18FN5OS
Molecular Weight347.42 g/mol
Exact Mass347.12
IUPAC Name5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)n1
InChIInChI=1S/C16H18FN5OS/c1-24-9-14-20-15(23-21-14)8-22-6-2-3-13(22)16-18-11-5-4-10(17)7-12(11)19-16/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyAOABSLXSFYZJDB-CYBMUJFWSA-N
XLogP3.29
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 95709426) is 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1noc(CN2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)n1.
What is the InChIKey of 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is AOABSLXSFYZJDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FN5OS/c1-24-9-14-20-15(23-21-14)8-22-6-2-3-13(22)16-18-11-5-4-10(17)7-12(11)19-16/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 347.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95709426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).