4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C26H27N3O2S — CID 3356898

About 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3356898) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3356898
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc4ccccc24)CC3)cc1
• InChI: InChI=1S/C26H27N3O2S/c1-19-9-11-21(12-10-19)24(30)29-17-18-32-26(29)13-15-28(16-14-26)25(31)27-23-8-4-6-20-5-2-3-7-22(20)23/h2-12H,13-18H2,1H3,(H,27,31)
• InChIKey: YIHQGGANFJQUJI-UHFFFAOYSA-N
• XLogP: 5.36
• 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	445.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3356898) is 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc4ccccc24)CC3)cc1.

What is the InChIKey of 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is YIHQGGANFJQUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-19-9-11-21(12-10-19)24(30)29-17-18-32-26(29)13-15-28(16-14-26)25(31)27-23-8-4-6-20-5-2-3-7-22(20)23/h2-12H,13-18H2,1H3,(H,27,31).

What are the key properties of 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?

4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3356898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).