1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

C22H15FN4O2S — CID 169164396

IUPAC1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCc2[nH]cnc2[C@H]1c1cc2c(F)cccc2o1
InChIInChI=1S/C22H15FN4O2S/c23-13-4-3-6-16-12(13)10-17(29-16)20-19-15(24-11-25-19)8-9-27(20)22(28)21-26-14-5-1-2-7-18(14)30-21/h1-7,10-11,20H,8-9H2,(H,24,25)/t20-/m1/s1
InChIKeyQJOOYGILZIZMDV-HXUWFJFHSA-N
MW418.45 g/mol
LogP4.69
Rot. Bonds2

About 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 169164396) has the molecular formula C22H15FN4O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID169164396
Molecular FormulaC22H15FN4O2S
Molecular Weight418.45 g/mol
Exact Mass418.09
IUPAC Name1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCc2[nH]cnc2[C@H]1c1cc2c(F)cccc2o1
InChIInChI=1S/C22H15FN4O2S/c23-13-4-3-6-16-12(13)10-17(29-16)20-19-15(24-11-25-19)8-9-27(20)22(28)21-26-14-5-1-2-7-18(14)30-21/h1-7,10-11,20H,8-9H2,(H,24,25)/t20-/m1/s1
InChIKeyQJOOYGILZIZMDV-HXUWFJFHSA-N
XLogP4.69
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 169164396) is 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is O=C(c1nc2ccccc2s1)N1CCc2[nH]cnc2[C@H]1c1cc2c(F)cccc2o1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is QJOOYGILZIZMDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H15FN4O2S/c23-13-4-3-6-16-12(13)10-17(29-16)20-19-15(24-11-25-19)8-9-27(20)22(28)21-26-14-5-1-2-7-18(14)30-21/h1-7,10-11,20H,8-9H2,(H,24,25)/t20-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 418.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[(4S)-4-(4-fluoro-1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 169164396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).