N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide

C27H30N6O2S — CID 172531876

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

N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide (PubChem CID 172531876) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 172531876
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide
• SMILES: COCCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(C)cc(C)c34)[C@@H]3CCCNC3)cn2)s1
• InChI: InChI=1S/C27H30N6O2S/c1-17-13-18(2)24-19(14-17)8-11-29-25(24)33(21-5-4-10-28-16-21)27(34)20-6-7-22(30-15-20)26-32-31-23(36-26)9-12-35-3/h6-8,11,13-15,21,28H,4-5,9-10,12,16H2,1-3H3/t21-/m1/s1
• InChIKey: SEYMOEGWXMPACG-OAQYLSRUSA-N
• XLogP: 4.35
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide (CID 172531876) is N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide is COCCc1nnc(-c2ccc(C(=O)N(c3nccc4cc(C)cc(C)c34)[C@@H]3CCCNC3)cn2)s1.

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

The InChIKey is SEYMOEGWXMPACG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-17-13-18(2)24-19(14-17)8-11-29-25(24)33(21-5-4-10-28-16-21)27(34)20-6-7-22(30-15-20)26-32-31-23(36-26)9-12-35-3/h6-8,11,13-15,21,28H,4-5,9-10,12,16H2,1-3H3/t21-/m1/s1.

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

N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,8-dimethylisoquinolin-1-yl)-6-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 172531876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).