N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide

C31H32N6O4S3 — CID 134238029

About N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide

N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide (PubChem CID 134238029) has the molecular formula C31H32N6O4S3 and a molecular weight of 648.84 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide
• PubChem CID: 134238029
• Molecular Formula: C31H32N6O4S3
• Molecular Weight: 648.84 g/mol
• Exact Mass: 648.16
• IUPAC Name: N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide
• SMILES: COCC(C(C)C)N(C)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4nc(-c5cn6nc(C)sc6n5)sc34)cs2)cc1
• InChI: InChI=1S/C31H32N6O4S3/c1-17(2)25(15-39-5)36(4)30(38)20-9-7-19(8-10-20)28-32-21(16-42-28)14-41-26-12-22(40-6)11-23-27(26)44-29(33-23)24-13-37-31(34-24)43-18(3)35-37/h7-13,16-17,25H,14-15H2,1-6H3
• InChIKey: GVBHQIBRFBMFIF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 103.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.84
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide?

The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide (CID 134238029) is N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide.

What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide?

The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide is COCC(C(C)C)N(C)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4nc(-c5cn6nc(C)sc6n5)sc34)cs2)cc1.

What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide?

The InChIKey is GVBHQIBRFBMFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S3/c1-17(2)25(15-39-5)36(4)30(38)20-9-7-19(8-10-20)28-32-21(16-42-28)14-41-26-12-22(40-6)11-23-27(26)44-29(33-23)24-13-37-31(34-24)43-18(3)35-37/h7-13,16-17,25H,14-15H2,1-6H3.

What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide?

N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide has a molecular weight of 648.84 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methoxy-3-methylbutan-2-yl)-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]-N-methylbenzamide is sourced from PubChem (CID 134238029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).