N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C18H25F6N3O5S — CID 118745958

IUPACN,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3OS.2C2HF3O2/c1-16(2)12-9-14(18-11-12)3-6-17(7-4-14)10-13-15-5-8-19-13;2*3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3;2*(H,6,7)
InChIKeyPVCGJFIAGUKBGR-UHFFFAOYSA-N
MW509.47 g/mol
LogP3.09
Rot. Bonds3

About N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745958) has the molecular formula C18H25F6N3O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745958
Molecular FormulaC18H25F6N3O5S
Molecular Weight509.47 g/mol
Exact Mass509.14
IUPAC NameN,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3OS.2C2HF3O2/c1-16(2)12-9-14(18-11-12)3-6-17(7-4-14)10-13-15-5-8-19-13;2*3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3;2*(H,6,7)
InChIKeyPVCGJFIAGUKBGR-UHFFFAOYSA-N
XLogP3.09
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 118745958) is N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PVCGJFIAGUKBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.2C2HF3O2/c1-16(2)12-9-14(18-11-12)3-6-17(7-4-14)10-13-15-5-8-19-13;2*3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 509.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).