1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one

C24H28N2O3S — CID 3896278

About 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one

1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one (PubChem CID 3896278) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
• PubChem CID: 3896278
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
• SMILES: COc1cccc(C(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)c1
• InChI: InChI=1S/C24H28N2O3S/c1-29-21-9-5-8-20(18-21)23(28)25-14-12-24(13-15-25)26(16-17-30-24)22(27)11-10-19-6-3-2-4-7-19/h2-9,18H,10-17H2,1H3
• InChIKey: QGTJDZWVZFCBJE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one (CID 3896278) is 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one is COc1cccc(C(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)c1.

What is the InChIKey of 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

The InChIKey is QGTJDZWVZFCBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-29-21-9-5-8-20(18-21)23(28)25-14-12-24(13-15-25)26(16-17-30-24)22(27)11-10-19-6-3-2-4-7-19/h2-9,18H,10-17H2,1H3.

What are the key properties of 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one?

1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one has a molecular weight of 424.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 3896278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).