1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone

C24H28N2O4S — CID 4619002

About 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone

1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone (PubChem CID 4619002) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
• PubChem CID: 4619002
• Molecular Formula: C24H28N2O4S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.18
• IUPAC Name: 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
• SMILES: COc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)Cc2ccccc2)CC3)c1
• InChI: InChI=1S/C24H28N2O4S/c1-29-20-15-19(16-21(17-20)30-2)23(28)26-12-13-31-24(26)8-10-25(11-9-24)22(27)14-18-6-4-3-5-7-18/h3-7,15-17H,8-14H2,1-2H3
• InChIKey: PQZSGAQDFBTRLA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?

The IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone (CID 4619002) is 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone.

What is the SMILES notation for 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?

The canonical SMILES for 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone is COc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)Cc2ccccc2)CC3)c1.

What is the InChIKey of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?

The InChIKey is PQZSGAQDFBTRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-29-20-15-19(16-21(17-20)30-2)23(28)26-12-13-31-24(26)8-10-25(11-9-24)22(27)14-18-6-4-3-5-7-18/h3-7,15-17H,8-14H2,1-2H3.

What are the key properties of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?

1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone has a molecular weight of 440.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone is sourced from PubChem (CID 4619002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).