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

C22H16N4O2S — CID 169163651

IUPAC[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCc2[nH]cnc2[C@H]1c1cc2ccccc2o1
InChIInChI=1S/C22H16N4O2S/c27-22(21-25-14-6-2-4-8-18(14)29-21)26-10-9-15-19(24-12-23-15)20(26)17-11-13-5-1-3-7-16(13)28-17/h1-8,11-12,20H,9-10H2,(H,23,24)/t20-/m1/s1
InChIKeyPHLXAMFDZJSXKG-HXUWFJFHSA-N
MW400.46 g/mol
LogP4.55
Rot. Bonds2

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

[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone (PubChem CID 169163651) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone
PubChem CID169163651
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCc2[nH]cnc2[C@H]1c1cc2ccccc2o1
InChIInChI=1S/C22H16N4O2S/c27-22(21-25-14-6-2-4-8-18(14)29-21)26-10-9-15-19(24-12-23-15)20(26)17-11-13-5-1-3-7-16(13)28-17/h1-8,11-12,20H,9-10H2,(H,23,24)/t20-/m1/s1
InChIKeyPHLXAMFDZJSXKG-HXUWFJFHSA-N
XLogP4.55
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone (CID 169163651) is [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone is O=C(c1nc2ccccc2s1)N1CCc2[nH]cnc2[C@H]1c1cc2ccccc2o1.
What is the InChIKey of [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone?
The InChIKey is PHLXAMFDZJSXKG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-22(21-25-14-6-2-4-8-18(14)29-21)26-10-9-15-19(24-12-23-15)20(26)17-11-13-5-1-3-7-16(13)28-17/h1-8,11-12,20H,9-10H2,(H,23,24)/t20-/m1/s1.
What are the key properties of [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone?
[(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone has a molecular weight of 400.46 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 169163651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).