2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C25H29ClN4O2S — CID 71843751

About 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843751) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
• PubChem CID: 71843751
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
• SMILES: CCCSC1=NC2(CCN(C(=O)Nc3ccc(OCC)cc3)CC2)N=C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29ClN4O2S/c1-3-17-33-23-22(18-5-7-19(26)8-6-18)28-25(29-23)13-15-30(16-14-25)24(31)27-20-9-11-21(12-10-20)32-4-2/h5-12H,3-4,13-17H2,1-2H3,(H,27,31)
• InChIKey: JGAJZFMBAKYWOO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843751) is 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCCSC1=NC2(CCN(C(=O)Nc3ccc(OCC)cc3)CC2)N=C1c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The InChIKey is JGAJZFMBAKYWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-3-17-33-23-22(18-5-7-19(26)8-6-18)28-25(29-23)13-15-30(16-14-25)24(31)27-20-9-11-21(12-10-20)32-4-2/h5-12H,3-4,13-17H2,1-2H3,(H,27,31).

What are the key properties of 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 485.05 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).