4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C29H25N3O5S2 — CID 44948855

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44948855) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44948855
• Molecular Formula: C29H25N3O5S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.12
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
• InChI: InChI=1S/C29H25N3O5S2/c1-36-25-9-4-10-26-27(25)30-29(38-26)32(19-23-8-5-17-37-23)28(33)21-11-13-24(14-12-21)39(34,35)31-16-15-20-6-2-3-7-22(20)18-31/h2-14,17H,15-16,18-19H2,1H3
• InChIKey: BXOOLOHHHDDYJF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44948855) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is BXOOLOHHHDDYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-36-25-9-4-10-26-27(25)30-29(38-26)32(19-23-8-5-17-37-23)28(33)21-11-13-24(14-12-21)39(34,35)31-16-15-20-6-2-3-7-22(20)18-31/h2-14,17H,15-16,18-19H2,1H3.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 559.67 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44948855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).