4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide

C27H26ClN5O4S — CID 176882932

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176882932) has the molecular formula C27H26ClN5O4S and a molecular weight of 552.06 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176882932
• Molecular Formula: C27H26ClN5O4S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.14
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2ncc(C3(O)CCC4(CC3)COC4)cc2s1
• InChI: InChI=1S/C27H26ClN5O4S/c1-15-7-17(18-9-22(28)30-12-20(18)36-2)19(11-29-15)24(34)33-25-32-23-21(38-25)8-16(10-31-23)27(35)5-3-26(4-6-27)13-37-14-26/h7-12,35H,3-6,13-14H2,1-2H3,(H,31,32,33,34)
• InChIKey: XSNBVQINHXQGSI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 119.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.06
LogP ≤ 5	5.15
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-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide (CID 176882932) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2ncc(C3(O)CCC4(CC3)COC4)cc2s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is XSNBVQINHXQGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4S/c1-15-7-17(18-9-22(28)30-12-20(18)36-2)19(11-29-15)24(34)33-25-32-23-21(38-25)8-16(10-31-23)27(35)5-3-26(4-6-27)13-37-14-26/h7-12,35H,3-6,13-14H2,1-2H3,(H,31,32,33,34).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 552.06 g/mol, XLogP of 5.15, 5 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-[6-(7-hydroxy-2-oxaspiro[3.5]nonan-7-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176882932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).