3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one

C26H27F3N6O2S — CID 155757386

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)ccc2n1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C26H27F3N6O2S/c27-17-2-4-21-22(13-17)34(15-18-3-1-16(14-30-18)24-31-32-25(37-24)23(28)29)26(36)35(21)20-5-9-33(10-6-20)19-7-11-38-12-8-19/h1-4,13-14,19-20,23H,5-12,15H2
InChIKeyGSBOCGJIWZEWII-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.91
Rot. Bonds6

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 155757386) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one
PubChem CID155757386
Molecular FormulaC26H27F3N6O2S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)ccc2n1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C26H27F3N6O2S/c27-17-2-4-21-22(13-17)34(15-18-3-1-16(14-30-18)24-31-32-25(37-24)23(28)29)26(36)35(21)20-5-9-33(10-6-20)19-7-11-38-12-8-19/h1-4,13-14,19-20,23H,5-12,15H2
InChIKeyGSBOCGJIWZEWII-UHFFFAOYSA-N
XLogP4.91
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one (CID 155757386) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)ccc2n1C1CCN(C2CCSCC2)CC1.
What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one?
The InChIKey is GSBOCGJIWZEWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c27-17-2-4-21-22(13-17)34(15-18-3-1-16(14-30-18)24-31-32-25(37-24)23(28)29)26(36)35(21)20-5-9-33(10-6-20)19-7-11-38-12-8-19/h1-4,13-14,19-20,23H,5-12,15H2.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 544.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-(thian-4-yl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 155757386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).