3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C23H19N5O3S2 — CID 55810318

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55810318) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 55810318
• Molecular Formula: C23H19N5O3S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.09
• IUPAC Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: O=C(Nc1nnc(-c2ccccn2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
• InChI: InChI=1S/C23H19N5O3S2/c29-21(25-23-27-26-22(32-23)20-10-3-4-12-24-20)17-8-5-9-19(14-17)33(30,31)28-13-11-16-6-1-2-7-18(16)15-28/h1-10,12,14H,11,13,15H2,(H,25,27,29)
• InChIKey: UWICLASCDSTXLO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 55810318) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(-c2ccccn2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.

What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is UWICLASCDSTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c29-21(25-23-27-26-22(32-23)20-10-3-4-12-24-20)17-8-5-9-19(14-17)33(30,31)28-13-11-16-6-1-2-7-18(16)15-28/h1-10,12,14H,11,13,15H2,(H,25,27,29).

What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 477.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55810318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).