4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C32H36N4O6S2 — CID 43999506

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999506) has the molecular formula C32H36N4O6S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999506
• Molecular Formula: C32H36N4O6S2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.21
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
• InChI: InChI=1S/C32H36N4O6S2/c1-40-27-12-13-28(41-2)30-29(27)33-32(43-30)36(16-5-15-34-18-20-42-21-19-34)31(37)24-8-10-26(11-9-24)44(38,39)35-17-14-23-6-3-4-7-25(23)22-35/h3-4,6-13H,5,14-22H2,1-2H3
• InChIKey: GBNJGMFUCGYZLU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 101.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999506) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is GBNJGMFUCGYZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S2/c1-40-27-12-13-28(41-2)30-29(27)33-32(43-30)36(16-5-15-34-18-20-42-21-19-34)31(37)24-8-10-26(11-9-24)44(38,39)35-17-14-23-6-3-4-7-25(23)22-35/h3-4,6-13H,5,14-22H2,1-2H3.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 636.80 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).