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

C29H30ClN3O2S — CID 69017342

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

2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydroinden-1-yl]-1,3,4-thiadiazole (PubChem CID 69017342) 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-dihydroinden-1-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-dihydroinden-1-yl]-1,3,4-thiadiazole
• PubChem CID: 69017342
• 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-dihydroinden-1-yl]-1,3,4-thiadiazole
• SMILES: Cc1cccc2c1CC[C@]2(CCOCc1ccccc1)c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
• InChI: InChI=1S/C29H30ClN3O2S/c1-19(2)35-26-25(30)16-22(17-31-26)27-32-33-28(36-27)29(13-12-23-20(3)8-7-11-24(23)29)14-15-34-18-21-9-5-4-6-10-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t29-/m1/s1
• InChIKey: YWCAYZPSGYHVNM-GDLZYMKVSA-N
• XLogP: 7.19
• 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	7.19
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-dihydroinden-1-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-dihydroinden-1-yl]-1,3,4-thiadiazole (CID 69017342) is 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydroinden-1-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-dihydroinden-1-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-dihydroinden-1-yl]-1,3,4-thiadiazole is Cc1cccc2c1CC[C@]2(CCOCc1ccccc1)c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1.

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

The InChIKey is YWCAYZPSGYHVNM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30ClN3O2S/c1-19(2)35-26-25(30)16-22(17-31-26)27-32-33-28(36-27)29(13-12-23-20(3)8-7-11-24(23)29)14-15-34-18-21-9-5-4-6-10-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t29-/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-dihydroinden-1-yl]-1,3,4-thiadiazole?

2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-1-(2-phenylmethoxyethyl)-2,3-dihydroinden-1-yl]-1,3,4-thiadiazole has a molecular weight of 520.10 g/mol, XLogP of 7.19, 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-dihydroinden-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 69017342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).