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

C24H28N4O4S — CID 3356904

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

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (PubChem CID 3356904) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
• PubChem CID: 3356904
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
• SMILES: Cc1cccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)c1
• InChI: InChI=1S/C24H28N4O4S/c1-16-3-2-4-18(11-16)26-23(30)28-9-7-24(8-10-28)27-19(14-33-24)22(29)25-13-17-5-6-20-21(12-17)32-15-31-20/h2-6,11-12,19,27H,7-10,13-15H2,1H3,(H,25,29)(H,26,30)
• InChIKey: PWCRQDNVKSVAJI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (CID 3356904) is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-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-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?

The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is Cc1cccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)c1.

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

The InChIKey is PWCRQDNVKSVAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-3-2-4-18(11-16)26-23(30)28-9-7-24(8-10-28)27-19(14-33-24)22(29)25-13-17-5-6-20-21(12-17)32-15-31-20/h2-6,11-12,19,27H,7-10,13-15H2,1H3,(H,25,29)(H,26,30).

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

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is sourced from PubChem (CID 3356904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).