7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H24N2O2S — CID 42472459

About 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42472459) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 42472459
• Molecular Formula: C22H24N2O2S
• Molecular Weight: 380.51 g/mol
• Exact Mass: 380.16
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C1CCCCC1)C2
• InChI: InChI=1S/C22H24N2O2S/c25-19-13-15(22-23-18-8-4-5-9-20(18)27-22)12-16-14-24(10-11-26-21(16)19)17-6-2-1-3-7-17/h4-5,8-9,12-13,17,25H,1-3,6-7,10-11,14H2
• InChIKey: RVSYMQKELYDSAZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42472459) is 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C1CCCCC1)C2.

What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is RVSYMQKELYDSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-19-13-15(22-23-18-8-4-5-9-20(18)27-22)12-16-14-24(10-11-26-21(16)19)17-6-2-1-3-7-17/h4-5,8-9,12-13,17,25H,1-3,6-7,10-11,14H2.

What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 380.51 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42472459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).