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

C26H28N6O2S — CID 172532838

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

N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 172532838) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
• PubChem CID: 172532838
• Molecular Formula: C26H28N6O2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.20
• IUPAC Name: N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
• SMILES: CCOc1cc(C)c2c(N(C(=O)c3ccc(-c4nnc(C)s4)cn3)[C@@H]3CCCNC3)nccc2c1
• InChI: InChI=1S/C26H28N6O2S/c1-4-34-21-12-16(2)23-18(13-21)9-11-28-24(23)32(20-6-5-10-27-15-20)26(33)22-8-7-19(14-29-22)25-31-30-17(3)35-25/h7-9,11-14,20,27H,4-6,10,15H2,1-3H3/t20-/m1/s1
• InChIKey: PPGODKBLGVQHOP-HXUWFJFHSA-N
• XLogP: 4.56
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide (CID 172532838) is N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is CCOc1cc(C)c2c(N(C(=O)c3ccc(-c4nnc(C)s4)cn3)[C@@H]3CCCNC3)nccc2c1.

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

The InChIKey is PPGODKBLGVQHOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-4-34-21-12-16(2)23-18(13-21)9-11-28-24(23)32(20-6-5-10-27-15-20)26(33)22-8-7-19(14-29-22)25-31-30-17(3)35-25/h7-9,11-14,20,27H,4-6,10,15H2,1-3H3/t20-/m1/s1.

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

N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-8-methylisoquinolin-1-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172532838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).