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

C26H28N6O4S — CID 164738654

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

N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 164738654) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
• PubChem CID: 164738654
• Molecular Formula: C26H28N6O4S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
• SMILES: COc1ncc(-c2cccc(NCc3cocn3)c2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
• InChI: InChI=1S/C26H28N6O4S/c1-34-23-21-22(20(13-28-23)17-3-2-4-18(11-17)27-12-19-14-36-16-29-19)37-24(30-21)31-25(33)32-8-5-26(15-32)6-9-35-10-7-26/h2-4,11,13-14,16,27H,5-10,12,15H2,1H3,(H,30,31,33)
• InChIKey: NJZCFWJUOJZTGS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 114.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (CID 164738654) is N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[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-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?

The canonical SMILES for N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is COc1ncc(-c2cccc(NCc3cocn3)c2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12.

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

The InChIKey is NJZCFWJUOJZTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-34-23-21-22(20(13-28-23)17-3-2-4-18(11-17)27-12-19-14-36-16-29-19)37-24(30-21)31-25(33)32-8-5-26(15-32)6-9-35-10-7-26/h2-4,11,13-14,16,27H,5-10,12,15H2,1H3,(H,30,31,33).

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

N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-7-[3-(1,3-oxazol-4-ylmethylamino)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 164738654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).