2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole

C29H30ClN3O2S — CID 69017341

About 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole

2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole (PubChem CID 69017341) has the molecular formula C29H30ClN3O2S and a molecular weight of 520.10 g/mol. Its IUPAC name is 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole
• PubChem CID: 69017341
• Molecular Formula: C29H30ClN3O2S
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole
• SMILES: Cc1c(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)ccc2c1CC[C@@H]2CCOCc1ccccc1
• InChI: InChI=1S/C29H30ClN3O2S/c1-18(2)35-27-26(30)15-22(16-31-27)28-32-33-29(36-28)24-11-12-25-21(9-10-23(25)19(24)3)13-14-34-17-20-7-5-4-6-8-20/h4-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-3H3/t21-/m1/s1
• InChIKey: GZTCQHMSUKOIQJ-OAQYLSRUSA-N
• XLogP: 7.65
• TPSA: 57.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole?

The IUPAC name of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole (CID 69017341) is 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole?

The canonical SMILES for 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole is Cc1c(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)ccc2c1CC[C@@H]2CCOCc1ccccc1.

What is the InChIKey of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole?

The InChIKey is GZTCQHMSUKOIQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30ClN3O2S/c1-18(2)35-27-26(30)15-22(16-31-27)28-32-33-29(36-28)24-11-12-25-21(9-10-23(25)19(24)3)13-14-34-17-20-7-5-4-6-8-20/h4-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-3H3/t21-/m1/s1.

What are the key properties of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole?

2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole has a molecular weight of 520.10 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 69017341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).