(6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C26H27N5O3S — CID 26220167

About (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

(6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26220167) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• PubChem CID: 26220167
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• SMILES: COc1cccc(CO[C@@H]2CN(Cc3ccc4nsnc4c3)CC(=O)N(Cc3ccccn3)C2)c1
• InChI: InChI=1S/C26H27N5O3S/c1-33-22-7-4-5-20(11-22)18-34-23-15-30(13-19-8-9-24-25(12-19)29-35-28-24)17-26(32)31(16-23)14-21-6-2-3-10-27-21/h2-12,23H,13-18H2,1H3/t23-/m1/s1
• InChIKey: IAOZGMPPDKHAHD-HSZRJFAPSA-N
• XLogP: 3.52
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The IUPAC name of (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 26220167) is (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

What is the SMILES notation for (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The canonical SMILES for (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(CO[C@@H]2CN(Cc3ccc4nsnc4c3)CC(=O)N(Cc3ccccn3)C2)c1.

What is the InChIKey of (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The InChIKey is IAOZGMPPDKHAHD-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-33-22-7-4-5-20(11-22)18-34-23-15-30(13-19-8-9-24-25(12-19)29-35-28-24)17-26(32)31(16-23)14-21-6-2-3-10-27-21/h2-12,23H,13-18H2,1H3/t23-/m1/s1.

What are the key properties of (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

(6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 489.60 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26220167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).