3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile

C22H20N4OS — CID 163408064

IUPAC3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2NC3NCCC(=O)C3CC2c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H20N4OS/c23-11-13-2-1-3-15(8-13)21-16(10-17-19(27)6-7-24-22(17)26-21)14-4-5-18-20(9-14)28-12-25-18/h1-5,8-9,12,16-17,21-22,24,26H,6-7,10H2
InChIKeyMUEANFKCXFXYBK-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.49
Rot. Bonds2

About 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile

3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile (PubChem CID 163408064) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile
PubChem CID163408064
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2NC3NCCC(=O)C3CC2c2ccc3ncsc3c2)c1
InChIInChI=1S/C22H20N4OS/c23-11-13-2-1-3-15(8-13)21-16(10-17-19(27)6-7-24-22(17)26-21)14-4-5-18-20(9-14)28-12-25-18/h1-5,8-9,12,16-17,21-22,24,26H,6-7,10H2
InChIKeyMUEANFKCXFXYBK-UHFFFAOYSA-N
XLogP3.49
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile (CID 163408064) is 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile is N#Cc1cccc(C2NC3NCCC(=O)C3CC2c2ccc3ncsc3c2)c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile?
The InChIKey is MUEANFKCXFXYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c23-11-13-2-1-3-15(8-13)21-16(10-17-19(27)6-7-24-22(17)26-21)14-4-5-18-20(9-14)28-12-25-18/h1-5,8-9,12,16-17,21-22,24,26H,6-7,10H2.
What are the key properties of 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile?
3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile has a molecular weight of 388.50 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-6-yl)-5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-yl]benzonitrile is sourced from PubChem (CID 163408064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).