4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C27H35N3O4S — CID 3955858

About 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3955858) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3955858
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: COc1cc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1
• InChI: InChI=1S/C27H35N3O4S/c1-26(2,3)20-8-6-19(7-9-20)24(31)30-14-15-35-27(30)10-12-29(13-11-27)25(32)28-21-16-22(33-4)18-23(17-21)34-5/h6-9,16-18H,10-15H2,1-5H3,(H,28,32)
• InChIKey: HDYAOHKLWLIVEY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3955858) is 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is COc1cc(NC(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1.

What is the InChIKey of 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is HDYAOHKLWLIVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-26(2,3)20-8-6-19(7-9-20)24(31)30-14-15-35-27(30)10-12-29(13-11-27)25(32)28-21-16-22(33-4)18-23(17-21)34-5/h6-9,16-18H,10-15H2,1-5H3,(H,28,32).

What are the key properties of 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3955858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).