4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C23H24ClN5O4S — CID 166163450

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 166163450) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 166163450
• Molecular Formula: C23H24ClN5O4S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.12
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CCCC3)C2)s1
• InChI: InChI=1S/C23H24ClN5O4S/c1-13-7-15(16-8-19(24)26-11-18(16)31-2)17(10-25-13)20(30)27-21-28-29-22(34-21)33-14-9-23(32-12-14)5-3-4-6-23/h7-8,10-11,14H,3-6,9,12H2,1-2H3,(H,27,28,30)/t14-/m0/s1
• InChIKey: IRNPXCJFLRCPGT-AWEZNQCLSA-N
• XLogP: 4.70
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 166163450) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CCCC3)C2)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The InChIKey is IRNPXCJFLRCPGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-13-7-15(16-8-19(24)26-11-18(16)31-2)17(10-25-13)20(30)27-21-28-29-22(34-21)33-14-9-23(32-12-14)5-3-4-6-23/h7-8,10-11,14H,3-6,9,12H2,1-2H3,(H,27,28,30)/t14-/m0/s1.

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-1-oxaspiro[4.4]nonan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166163450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).