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

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

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Related Compounds

[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 142821019
2-ethoxy-5-fluoro-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazole
CID 59360903
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
6-[[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]quinoxaline
CID 42165389
[1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050193
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
4-[(4-propan-2-ylpiperidin-1-yl)methyl]pyridazine
CID 166142491
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050345
1-cyclobutyl-5-fluoro-2-methylbenzimidazole
CID 139518340
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
1-[1-[1-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-2-methylpropan-2-ol
CID 68847591
N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
CID 21050283

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).