N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C23H26FN3O2S — CID 4237278

About N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 4237278) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 4237278
• Molecular Formula: C23H26FN3O2S
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccccc2F)cc1C
• InChI: InChI=1S/C23H26FN3O2S/c1-16-7-8-18(15-17(16)2)25-22(29)26-11-9-23(10-12-26)27(13-14-30-23)21(28)19-5-3-4-6-20(19)24/h3-8,15H,9-14H2,1-2H3,(H,25,29)
• InChIKey: VGVHMKLTHLWRBU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 4237278) is N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccccc2F)cc1C.

What is the InChIKey of N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is VGVHMKLTHLWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-16-7-8-18(15-17(16)2)25-22(29)26-11-9-23(10-12-26)27(13-14-30-23)21(28)19-5-3-4-6-20(19)24/h3-8,15H,9-14H2,1-2H3,(H,25,29).

What are the key properties of N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4237278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).