[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

C26H27N5O3S — CID 95113390

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 95113390) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 95113390
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
• SMILES: Cc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)[C@H]5COc6ccccc6O5)CC4)nc32)cc1
• InChI: InChI=1S/C26H27N5O3S/c1-17-8-10-19(11-9-17)31-24-23(18(2)28-31)35-26(27-24)30-13-5-12-29(14-15-30)25(32)22-16-33-20-6-3-4-7-21(20)34-22/h3-4,6-11,22H,5,12-16H2,1-2H3/t22-/m1/s1
• InChIKey: PHBMBRAIAOBSPP-JOCHJYFZSA-N
• XLogP: 3.98
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 95113390) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is Cc1ccc(-n2nc(C)c3sc(N4CCCN(C(=O)[C@H]5COc6ccccc6O5)CC4)nc32)cc1.

What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?

The InChIKey is PHBMBRAIAOBSPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-8-10-19(11-9-17)31-24-23(18(2)28-31)35-26(27-24)30-13-5-12-29(14-15-30)25(32)22-16-33-20-6-3-4-7-21(20)34-22/h3-4,6-11,22H,5,12-16H2,1-2H3/t22-/m1/s1.

What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 489.60 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).