N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H31F6N3O6S — CID 155833244

About N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833244) has the molecular formula C21H31F6N3O6S and a molecular weight of 567.55 g/mol. Its IUPAC name is N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833244
• Molecular Formula: C21H31F6N3O6S
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)CC1CCC2(COCCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N3O2S.2C2HF3O2/c1-14(2)19(3)10-15-4-5-17(22-15)12-20(7-8-21-13-17)11-16-18-6-9-23-16;2*3-2(4,5)1(6)7/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3;2*(H,6,7)
• InChIKey: VTOAGPQSVOGNFG-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155833244) is N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC1CCC2(COCCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VTOAGPQSVOGNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.2C2HF3O2/c1-14(2)19(3)10-15-4-5-17(22-15)12-20(7-8-21-13-17)11-16-18-6-9-23-16;2*3-2(4,5)1(6)7/h6,9,14-15H,4-5,7-8,10-13H2,1-3H3;2*(H,6,7).

What are the key properties of N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).