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

C23H26ClN3O2S — CID 3970780

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

4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3970780) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3970780
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C23H26ClN3O2S/c1-16-5-3-8-20(17(16)2)25-22(29)26-11-9-23(10-12-26)27(13-14-30-23)21(28)18-6-4-7-19(24)15-18/h3-8,15H,9-14H2,1-2H3,(H,25,29)
• InChIKey: ZKMOWOONLZSBIM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3970780) is 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

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

The canonical SMILES for 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)c1C.

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

The InChIKey is ZKMOWOONLZSBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-16-5-3-8-20(17(16)2)25-22(29)26-11-9-23(10-12-26)27(13-14-30-23)21(28)18-6-4-7-19(24)15-18/h3-8,15H,9-14H2,1-2H3,(H,25,29).

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

4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3970780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).