6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

C20H25N3O2S — CID 128994628

IUPAC6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCN(Cc1nccs1)C1CC12CCN(Cc1cccc3c1OCO3)CC2
InChIInChI=1S/C20H25N3O2S/c1-22(13-18-21-7-10-26-18)17-11-20(17)5-8-23(9-6-20)12-15-3-2-4-16-19(15)25-14-24-16/h2-4,7,10,17H,5-6,8-9,11-14H2,1H3
InChIKeyPUKSYCKGUAIUFM-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.36
Rot. Bonds5

About 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (PubChem CID 128994628) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
PubChem CID128994628
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCN(Cc1nccs1)C1CC12CCN(Cc1cccc3c1OCO3)CC2
InChIInChI=1S/C20H25N3O2S/c1-22(13-18-21-7-10-26-18)17-11-20(17)5-8-23(9-6-20)12-15-3-2-4-16-19(15)25-14-24-16/h2-4,7,10,17H,5-6,8-9,11-14H2,1H3
InChIKeyPUKSYCKGUAIUFM-UHFFFAOYSA-N
XLogP3.36
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (CID 128994628) is 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is CN(Cc1nccs1)C1CC12CCN(Cc1cccc3c1OCO3)CC2.
What is the InChIKey of 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The InChIKey is PUKSYCKGUAIUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-22(13-18-21-7-10-26-18)17-11-20(17)5-8-23(9-6-20)12-15-3-2-4-16-19(15)25-14-24-16/h2-4,7,10,17H,5-6,8-9,11-14H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine has a molecular weight of 371.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 128994628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).