4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C23H26ClN5O4S — CID 163391141

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 163391141) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 163391141
• Molecular Formula: C23H26ClN5O4S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.14
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCC(C)(O)CC2)s1
• InChI: InChI=1S/C23H26ClN5O4S/c1-13-8-15(16-9-19(24)26-11-18(16)32-3)17(10-25-13)20(30)27-21-28-29-22(34-21)33-12-14-4-6-23(2,31)7-5-14/h8-11,14,31H,4-7,12H2,1-3H3,(H,27,28,30)
• InChIKey: CQQJOFWQGDHALF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 119.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 163391141) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCC(C)(O)CC2)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is CQQJOFWQGDHALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-13-8-15(16-9-19(24)26-11-18(16)32-3)17(10-25-13)20(30)27-21-28-29-22(34-21)33-12-14-4-6-23(2,31)7-5-14/h8-11,14,31H,4-7,12H2,1-3H3,(H,27,28,30).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163391141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).