3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

C29H36N6O4SSi — CID 170550717

About 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide (PubChem CID 170550717) has the molecular formula C29H36N6O4SSi and a molecular weight of 592.80 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 170550717
• Molecular Formula: C29H36N6O4SSi
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.23
• IUPAC Name: 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
• SMILES: COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CCCc3c2cnn3COCC[Si](C)(C)C)s1
• InChI: InChI=1S/C29H36N6O4SSi/c1-37-26-11-6-5-9-21(26)24-16-30-13-12-22(24)27(36)32-28-33-34-29(40-28)39-18-20-8-7-10-25-23(20)17-31-35(25)19-38-14-15-41(2,3)4/h5-6,9,11-13,16-17,20H,7-8,10,14-15,18-19H2,1-4H3,(H,32,33,36)
• InChIKey: FVDNAPBPZAPRRK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.80
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide (CID 170550717) is 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CCCc3c2cnn3COCC[Si](C)(C)C)s1.

What is the InChIKey of 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?

The InChIKey is FVDNAPBPZAPRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4SSi/c1-37-26-11-6-5-9-21(26)24-16-30-13-12-22(24)27(36)32-28-33-34-29(40-28)39-18-20-8-7-10-25-23(20)17-31-35(25)19-38-14-15-41(2,3)4/h5-6,9,11-13,16-17,20H,7-8,10,14-15,18-19H2,1-4H3,(H,32,33,36).

What are the key properties of 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?

3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 592.80 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-N-[5-[[1-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroindazol-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170550717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).