8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one

C28H29N3O4S — CID 130449832

About 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one

8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 130449832) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 130449832
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: Cc1c(C(O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)ns2)C3=O)ccc2c1COC2=O
• InChI: InChI=1S/C28H29N3O4S/c1-18-20(7-8-21-22(18)17-35-26(21)33)24(32)16-30-12-9-28(10-13-30)11-14-31(27(28)34)25-15-23(29-36-25)19-5-3-2-4-6-19/h2-8,15,24,32H,9-14,16-17H2,1H3
• InChIKey: CIHRMKSTNVZPFD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one (CID 130449832) is 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one is Cc1c(C(O)CN2CCC3(CC2)CCN(c2cc(-c4ccccc4)ns2)C3=O)ccc2c1COC2=O.

What is the InChIKey of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is CIHRMKSTNVZPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-18-20(7-8-21-22(18)17-35-26(21)33)24(32)16-30-12-9-28(10-13-30)11-14-31(27(28)34)25-15-23(29-36-25)19-5-3-2-4-6-19/h2-8,15,24,32H,9-14,16-17H2,1H3.

What are the key properties of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one?

8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 503.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-phenyl-1,2-thiazol-5-yl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 130449832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).