6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide

C24H25N3O3S — CID 45165890

About 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide

6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45165890) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45165890
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: Cc1nc2cc(NC(=O)C3CC34CCN(Cc3ccc5c(c3)OCO5)CC4)ccc2s1
• InChI: InChI=1S/C24H25N3O3S/c1-15-25-19-11-17(3-5-22(19)31-15)26-23(28)18-12-24(18)6-8-27(9-7-24)13-16-2-4-20-21(10-16)30-14-29-20/h2-5,10-11,18H,6-9,12-14H2,1H3,(H,26,28)
• InChIKey: ZRQHUFHSBNBSSQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45165890) is 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1nc2cc(NC(=O)C3CC34CCN(Cc3ccc5c(c3)OCO5)CC4)ccc2s1.

What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is ZRQHUFHSBNBSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-25-19-11-17(3-5-22(19)31-15)26-23(28)18-12-24(18)6-8-27(9-7-24)13-16-2-4-20-21(10-16)30-14-29-20/h2-5,10-11,18H,6-9,12-14H2,1H3,(H,26,28).

What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?

6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45165890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).