[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone

C33H32N6O3S3 — CID 134238017

About [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone

[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone (PubChem CID 134238017) has the molecular formula C33H32N6O3S3 and a molecular weight of 656.86 g/mol. Its IUPAC name is [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone
• PubChem CID: 134238017
• Molecular Formula: C33H32N6O3S3
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.17
• IUPAC Name: [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone
• SMILES: COc1cc(OCc2csc(-c3ccc(C(=O)N4C[C@@H]5C[C@H](C)CC[C@@H]4C5)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1
• InChI: InChI=1S/C33H32N6O3S3/c1-18-4-9-24-11-20(10-18)14-38(24)32(40)22-7-5-21(6-8-22)30-34-23(17-43-30)16-42-28-13-25(41-3)12-26-29(28)45-31(35-26)27-15-39-33(36-27)44-19(2)37-39/h5-8,12-13,15,17-18,20,24H,4,9-11,14,16H2,1-3H3/t18-,20-,24-/m1/s1
• InChIKey: WWPIEZRBZPLNQD-DRMXPCRNSA-N
• XLogP: 7.74
• TPSA: 94.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone?

The IUPAC name of [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone (CID 134238017) is [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone.

What is the SMILES notation for [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone?

The canonical SMILES for [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone is COc1cc(OCc2csc(-c3ccc(C(=O)N4C[C@@H]5C[C@H](C)CC[C@@H]4C5)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1.

What is the InChIKey of [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone?

The InChIKey is WWPIEZRBZPLNQD-DRMXPCRNSA-N. The full InChI is InChI=1S/C33H32N6O3S3/c1-18-4-9-24-11-20(10-18)14-38(24)32(40)22-7-5-21(6-8-22)30-34-23(17-43-30)16-42-28-13-25(41-3)12-26-29(28)45-31(35-26)27-15-39-33(36-27)44-19(2)37-39/h5-8,12-13,15,17-18,20,24H,4,9-11,14,16H2,1-3H3/t18-,20-,24-/m1/s1.

What are the key properties of [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone?

[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone has a molecular weight of 656.86 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]-[(1R,3R,6R)-3-methyl-7-azabicyclo[4.2.1]nonan-7-yl]methanone is sourced from PubChem (CID 134238017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).