N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C24H24F3N3O4S — CID 4204217

About N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 4204217) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 4204217
• Molecular Formula: C24H24F3N3O4S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)C1CSC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N1
• InChI: InChI=1S/C24H24F3N3O4S/c25-24(26,27)17-4-2-16(3-5-17)22(32)30-9-7-23(8-10-30)29-18(13-35-23)21(31)28-12-15-1-6-19-20(11-15)34-14-33-19/h1-6,11,18,29H,7-10,12-14H2,(H,28,31)
• InChIKey: MAVYIKLCYMDTGR-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 4204217) is N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CSC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)N1.

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

The InChIKey is MAVYIKLCYMDTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c25-24(26,27)17-4-2-16(3-5-17)22(32)30-9-7-23(8-10-30)29-18(13-35-23)21(31)28-12-15-1-6-19-20(11-15)34-14-33-19/h1-6,11,18,29H,7-10,12-14H2,(H,28,31).

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

N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 4204217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).