2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6S — CID 155829575

About 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829575) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829575
• Molecular Formula: C21H29F6N3O6S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.17
• IUPAC Name: 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)n1
• InChI: InChI=1S/C17H27N3O2S.2C2HF3O2/c1-2-7-19(6-1)11-15-3-4-17(22-15)13-20(8-9-21-14-17)12-16-18-5-10-23-16;2*3-2(4,5)1(6)7/h5,10,15H,1-4,6-9,11-14H2;2*(H,6,7)
• InChIKey: VOWVOTUBJGZCFL-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155829575) is 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCC(CN4CCCC4)O3)C2)n1.

What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VOWVOTUBJGZCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-2-7-19(6-1)11-15-3-4-17(22-15)13-20(8-9-21-14-17)12-16-18-5-10-23-16;2*3-2(4,5)1(6)7/h5,10,15H,1-4,6-9,11-14H2;2*(H,6,7).

What are the key properties of 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyrrolidin-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).