N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide

C26H27N5OS — CID 172532950

About N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide

N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 172532950) has the molecular formula C26H27N5OS and a molecular weight of 460.62 g/mol. Its IUPAC name is N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 172532950
• Molecular Formula: C26H27N5OS
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.21
• IUPAC Name: N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: [2H]C([2H])([2H])c1nnc(-c2ccc(C(=O)N(c3nccc4cc(C)cc(C)c34)[C@@H]3CCCNC3)cc2)s1
• InChI: InChI=1S/C26H27N5OS/c1-16-13-17(2)23-21(14-16)10-12-28-24(23)31(22-5-4-11-27-15-22)26(32)20-8-6-19(7-9-20)25-30-29-18(3)33-25/h6-10,12-14,22,27H,4-5,11,15H2,1-3H3/t22-/m1/s1/i3D3
• InChIKey: DXKAWXHXSGQJGO-MHBGNCQXSA-N
• XLogP: 5.08
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 172532950) is N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide is [2H]C([2H])([2H])c1nnc(-c2ccc(C(=O)N(c3nccc4cc(C)cc(C)c34)[C@@H]3CCCNC3)cc2)s1.

What is the InChIKey of N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is DXKAWXHXSGQJGO-MHBGNCQXSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-16-13-17(2)23-21(14-16)10-12-28-24(23)31(22-5-4-11-27-15-22)26(32)20-8-6-19(7-9-20)25-30-29-18(3)33-25/h6-10,12-14,22,27H,4-5,11,15H2,1-3H3/t22-/m1/s1/i3D3.

What are the key properties of N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide?

N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 460.62 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 172532950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).