N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

C23H27N5O5S2 — CID 172789316

About N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 172789316) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
• PubChem CID: 172789316
• Molecular Formula: C23H27N5O5S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
• SMILES: COc1ncc(-c2cccc(S(C)(=O)=O)c2N)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
• InChI: InChI=1S/C23H27N5O5S2/c1-32-20-18-19(15(12-25-20)14-4-3-5-16(17(14)24)35(2,30)31)34-21(26-18)27-22(29)28-9-6-23(13-28)7-10-33-11-8-23/h3-5,12H,6-11,13,24H2,1-2H3,(H,26,27,29)
• InChIKey: PINCYGWCTQQODG-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 136.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?

The IUPAC name of N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (CID 172789316) is N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.

What is the SMILES notation for N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?

The canonical SMILES for N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is COc1ncc(-c2cccc(S(C)(=O)=O)c2N)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12.

What is the InChIKey of N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?

The InChIKey is PINCYGWCTQQODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-32-20-18-19(15(12-25-20)14-4-3-5-16(17(14)24)35(2,30)31)34-21(26-18)27-22(29)28-9-6-23(13-28)7-10-33-11-8-23/h3-5,12H,6-11,13,24H2,1-2H3,(H,26,27,29).

What are the key properties of N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?

N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-amino-3-methylsulfonylphenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 172789316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).