2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate

C18H21F2N3O4S — CID 143658452

IUPAC2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate
SMILESFC1(F)COC(COc2ccnc(CSc3nc4ccccc4[nH]3)c2)OC1.O.[H][H]
InChIInChI=1S/C18H17F2N3O3S.H2O.H2/c19-18(20)10-25-16(26-11-18)8-24-13-5-6-21-12(7-13)9-27-17-22-14-3-1-2-4-15(14)23-17;;/h1-7,16H,8-11H2,(H,22,23);1H2;1H
InChIKeyYPHUAXXOLURAGF-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.06
Rot. Bonds6

About 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate

2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate (PubChem CID 143658452) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate
PubChem CID143658452
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate
SMILESFC1(F)COC(COc2ccnc(CSc3nc4ccccc4[nH]3)c2)OC1.O.[H][H]
InChIInChI=1S/C18H17F2N3O3S.H2O.H2/c19-18(20)10-25-16(26-11-18)8-24-13-5-6-21-12(7-13)9-27-17-22-14-3-1-2-4-15(14)23-17;;/h1-7,16H,8-11H2,(H,22,23);1H2;1H
InChIKeyYPHUAXXOLURAGF-UHFFFAOYSA-N
XLogP3.06
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethene;2-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 142854155
2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 54362469
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 70473266
2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 19962988
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
CID 31710146
2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-pyridinyl]methylsulfanyl]-1H-thieno[3,4-d]imidazole
CID 14721623
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(2-methylphenyl)-1,3-thiazole
CID 17383612
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate?
The IUPAC name of 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate (CID 143658452) is 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate.
What is the SMILES notation for 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate?
The canonical SMILES for 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate is FC1(F)COC(COc2ccnc(CSc3nc4ccccc4[nH]3)c2)OC1.O.[H][H].
What is the InChIKey of 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate?
The InChIKey is YPHUAXXOLURAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S.H2O.H2/c19-18(20)10-25-16(26-11-18)8-24-13-5-6-21-12(7-13)9-27-17-22-14-3-1-2-4-15(14)23-17;;/h1-7,16H,8-11H2,(H,22,23);1H2;1H.
What are the key properties of 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate?
2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate has a molecular weight of 413.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5,5-difluoro-1,3-dioxan-2-yl)methoxy]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;molecular hydrogen;hydrate is sourced from PubChem (CID 143658452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).