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

C19H27F6N3O6S — CID 155831769

IUPACN,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC1COC2(COCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-17(2)8-13-7-15(20-10-13)11-18(4-5-19-12-15)9-14-16-3-6-21-14;2*3-2(4,5)1(6)7/h3,6,13H,4-5,7-12H2,1-2H3;2*(H,6,7)
InChIKeyIWHXGCWIRWUAIF-UHFFFAOYSA-N
MW539.50 g/mol
LogP2.58
Rot. Bonds4

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

N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831769) has the molecular formula C19H27F6N3O6S and a molecular weight of 539.50 g/mol. Its IUPAC name is N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831769
Molecular FormulaC19H27F6N3O6S
Molecular Weight539.50 g/mol
Exact Mass539.15
IUPAC NameN,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC1COC2(COCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-17(2)8-13-7-15(20-10-13)11-18(4-5-19-12-15)9-14-16-3-6-21-14;2*3-2(4,5)1(6)7/h3,6,13H,4-5,7-12H2,1-2H3;2*(H,6,7)
InChIKeyIWHXGCWIRWUAIF-UHFFFAOYSA-N
XLogP2.58
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155831769) is N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CC1COC2(COCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWHXGCWIRWUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.2C2HF3O2/c1-17(2)8-13-7-15(20-10-13)11-18(4-5-19-12-15)9-14-16-3-6-21-14;2*3-2(4,5)1(6)7/h3,6,13H,4-5,7-12H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.50 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).