2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C24H27N3O5S2 — CID 3776964

About 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone

2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 3776964) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
• PubChem CID: 3776964
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
• SMILES: COc1cccc(CC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccc(-c4ccon4)s2)C3)c1
• InChI: InChI=1S/C24H27N3O5S2/c1-31-19-4-2-3-18(15-19)16-22(28)26-11-8-24(9-12-26)10-13-27(17-24)34(29,30)23-6-5-21(33-23)20-7-14-32-25-20/h2-7,14-15H,8-13,16-17H2,1H3
• InChIKey: JPWVQQMJTIYGSZ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The IUPAC name of 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 3776964) is 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

What is the SMILES notation for 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The canonical SMILES for 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone is COc1cccc(CC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccc(-c4ccon4)s2)C3)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The InChIKey is JPWVQQMJTIYGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-31-19-4-2-3-18(15-19)16-22(28)26-11-8-24(9-12-26)10-13-27(17-24)34(29,30)23-6-5-21(33-23)20-7-14-32-25-20/h2-7,14-15H,8-13,16-17H2,1H3.

What are the key properties of 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 501.63 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 3776964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).