5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride

C18H27Cl2FN4S — CID 22272939

IUPAC5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride
SMILESCCC(CC)Sc1nc2cc(N3CCN4CCC3C4)c(F)cc2[nH]1.Cl.Cl
InChIInChI=1S/C18H25FN4S.2ClH/c1-3-13(4-2)24-18-20-15-9-14(19)17(10-16(15)21-18)23-8-7-22-6-5-12(23)11-22;;/h9-10,12-13H,3-8,11H2,1-2H3,(H,20,21);2*1H
InChIKeyFYTCCUIKQGWECB-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.72
Rot. Bonds5

About 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride

5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride (PubChem CID 22272939) has the molecular formula C18H27Cl2FN4S and a molecular weight of 421.41 g/mol. Its IUPAC name is 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride.

Molecular Properties

Compound Name5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride
PubChem CID22272939
Molecular FormulaC18H27Cl2FN4S
Molecular Weight421.41 g/mol
Exact Mass420.13
IUPAC Name5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride
SMILESCCC(CC)Sc1nc2cc(N3CCN4CCC3C4)c(F)cc2[nH]1.Cl.Cl
InChIInChI=1S/C18H25FN4S.2ClH/c1-3-13(4-2)24-18-20-15-9-14(19)17(10-16(15)21-18)23-8-7-22-6-5-12(23)11-22;;/h9-10,12-13H,3-8,11H2,1-2H3,(H,20,21);2*1H
InChIKeyFYTCCUIKQGWECB-UHFFFAOYSA-N
XLogP4.72
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride?
The IUPAC name of 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride (CID 22272939) is 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride.
What is the SMILES notation for 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride?
The canonical SMILES for 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride is CCC(CC)Sc1nc2cc(N3CCN4CCC3C4)c(F)cc2[nH]1.Cl.Cl.
What is the InChIKey of 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride?
The InChIKey is FYTCCUIKQGWECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S.2ClH/c1-3-13(4-2)24-18-20-15-9-14(19)17(10-16(15)21-18)23-8-7-22-6-5-12(23)11-22;;/h9-10,12-13H,3-8,11H2,1-2H3,(H,20,21);2*1H.
What are the key properties of 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride?
5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride has a molecular weight of 421.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride is sourced from PubChem (CID 22272939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).