4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C26H33N3O2S — CID 5211128

About 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 5211128) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 5211128
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C26H33N3O2S/c1-19-5-11-22(12-6-19)27-24(31)28-15-13-26(14-16-28)29(17-18-32-26)23(30)20-7-9-21(10-8-20)25(2,3)4/h5-12H,13-18H2,1-4H3,(H,27,31)
• InChIKey: KVFXXRGNOPCJFO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 5211128) is 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is KVFXXRGNOPCJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-19-5-11-22(12-6-19)27-24(31)28-15-13-26(14-16-28)29(17-18-32-26)23(30)20-7-9-21(10-8-20)25(2,3)4/h5-12H,13-18H2,1-4H3,(H,27,31).

What are the key properties of 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 5211128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).