4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C27H29N3O4S — CID 54764941

About 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 54764941) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• PubChem CID: 54764941
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c(-c2nccs2)cc1C
• InChI: InChI=1S/C27H29N3O4S/c1-3-33-24-15-21(22(14-18(24)2)25-28-10-13-35-25)17-30-11-8-27(9-12-30)16-23(29-34-27)19-4-6-20(7-5-19)26(31)32/h4-7,10,13-15H,3,8-9,11-12,16-17H2,1-2H3,(H,31,32)
• InChIKey: LWJCIKOOAOYMNK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 54764941) is 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c(-c2nccs2)cc1C.

What is the InChIKey of 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

The InChIKey is LWJCIKOOAOYMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-33-24-15-21(22(14-18(24)2)25-28-10-13-35-25)17-30-11-8-27(9-12-30)16-23(29-34-27)19-4-6-20(7-5-19)26(31)32/h4-7,10,13-15H,3,8-9,11-12,16-17H2,1-2H3,(H,31,32).

What are the key properties of 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?

4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 491.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[5-ethoxy-4-methyl-2-(1,3-thiazol-2-yl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 54764941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).