7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C20H18N4O3S — CID 56740748

About 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56740748) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 56740748
• Molecular Formula: C20H18N4O3S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.11
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: Cc1nnc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)o1
• InChI: InChI=1S/C20H18N4O3S/c1-12-22-23-18(27-12)11-24-6-7-26-19-14(10-24)8-13(9-16(19)25)20-21-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3
• InChIKey: XSZRDWDPYCWZCZ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 84.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56740748) is 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

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

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1nnc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)o1.

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

The InChIKey is XSZRDWDPYCWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-22-23-18(27-12)11-24-6-7-26-19-14(10-24)8-13(9-16(19)25)20-21-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3.

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

7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 394.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56740748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).