5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole

C24H31FN6S — CID 21050412

IUPAC5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole
SMILESCSc1nc2cc(F)ccc2n1C1CCN(CC2CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C24H31FN6S/c1-32-24-28-22-14-20(25)2-3-23(22)31(24)21-7-12-30(13-8-21)16-18-5-10-29(11-6-18)17-19-4-9-26-27-15-19/h2-4,9,14-15,18,21H,5-8,10-13,16-17H2,1H3
InChIKeyHQJSZHDOUJNCEK-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.24
Rot. Bonds6

About 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole

5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole (PubChem CID 21050412) has the molecular formula C24H31FN6S and a molecular weight of 454.62 g/mol. Its IUPAC name is 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole
PubChem CID21050412
Molecular FormulaC24H31FN6S
Molecular Weight454.62 g/mol
Exact Mass454.23
IUPAC Name5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole
SMILESCSc1nc2cc(F)ccc2n1C1CCN(CC2CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C24H31FN6S/c1-32-24-28-22-14-20(25)2-3-23(22)31(24)21-7-12-30(13-8-21)16-18-5-10-29(11-6-18)17-19-4-9-26-27-15-19/h2-4,9,14-15,18,21H,5-8,10-13,16-17H2,1H3
InChIKeyHQJSZHDOUJNCEK-UHFFFAOYSA-N
XLogP4.24
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole?
The IUPAC name of 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole (CID 21050412) is 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole.
What is the SMILES notation for 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole?
The canonical SMILES for 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole is CSc1nc2cc(F)ccc2n1C1CCN(CC2CCN(Cc3ccnnc3)CC2)CC1.
What is the InChIKey of 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole?
The InChIKey is HQJSZHDOUJNCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6S/c1-32-24-28-22-14-20(25)2-3-23(22)31(24)21-7-12-30(13-8-21)16-18-5-10-29(11-6-18)17-19-4-9-26-27-15-19/h2-4,9,14-15,18,21H,5-8,10-13,16-17H2,1H3.
What are the key properties of 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole?
5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole has a molecular weight of 454.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylsulfanyl-1-[1-[[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]benzimidazole is sourced from PubChem (CID 21050412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).