3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

C25H30N4O5S — CID 42774164

About 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (PubChem CID 42774164) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
• PubChem CID: 42774164
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)cc1
• InChI: InChI=1S/C25H30N4O5S/c1-2-32-19-6-4-18(5-7-19)27-24(31)29-11-9-25(10-12-29)28-20(15-35-25)23(30)26-14-17-3-8-21-22(13-17)34-16-33-21/h3-8,13,20,28H,2,9-12,14-16H2,1H3,(H,26,30)(H,27,31)
• InChIKey: NMMANZBOOVPOOG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?

The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (CID 42774164) is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?

The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is CCOc1ccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)cc1.

What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?

The InChIKey is NMMANZBOOVPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-2-32-19-6-4-18(5-7-19)27-24(31)29-11-9-25(10-12-29)28-20(15-35-25)23(30)26-14-17-3-8-21-22(13-17)34-16-33-21/h3-8,13,20,28H,2,9-12,14-16H2,1H3,(H,26,30)(H,27,31).

What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide has a molecular weight of 498.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is sourced from PubChem (CID 42774164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).