[(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone

C20H14F4N4O2S — CID 90285125

IUPAC[(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
SMILESO=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C20H14F4N4O2S/c21-11-8-13(22)16-14(9-11)31-19(26-16)30-15-10-28(6-3-20(15,23)24)18(29)12-2-1-5-27-7-4-25-17(12)27/h1-2,4-5,7-9,15H,3,6,10H2/t15-/m0/s1
InChIKeyQXJQMEZUNCFLIK-HNNXBMFYSA-N
MW450.42 g/mol
LogP4.15
Rot. Bonds3

About [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone

[(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone (PubChem CID 90285125) has the molecular formula C20H14F4N4O2S and a molecular weight of 450.42 g/mol. Its IUPAC name is [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
PubChem CID90285125
Molecular FormulaC20H14F4N4O2S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC Name[(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
SMILESO=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C20H14F4N4O2S/c21-11-8-13(22)16-14(9-11)31-19(26-16)30-15-10-28(6-3-20(15,23)24)18(29)12-2-1-5-27-7-4-25-17(12)27/h1-2,4-5,7-9,15H,3,6,10H2/t15-/m0/s1
InChIKeyQXJQMEZUNCFLIK-HNNXBMFYSA-N
XLogP4.15
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The IUPAC name of [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone (CID 90285125) is [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The canonical SMILES for [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone is O=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2nc3c(F)cc(F)cc3s2)C1.
What is the InChIKey of [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The InChIKey is QXJQMEZUNCFLIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14F4N4O2S/c21-11-8-13(22)16-14(9-11)31-19(26-16)30-15-10-28(6-3-20(15,23)24)18(29)12-2-1-5-27-7-4-25-17(12)27/h1-2,4-5,7-9,15H,3,6,10H2/t15-/m0/s1.
What are the key properties of [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
[(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone has a molecular weight of 450.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-4,4-difluoropiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone is sourced from PubChem (CID 90285125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).