1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C15H22F3N3O3S — CID 118744726

IUPAC1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3OS.C2HF3O2/c1-2-16-8-9-17-11-13(16)3-6-15(7-4-13)12-14-5-10-18-12;3-2(4,5)1(6)7/h5,10H,2-4,6-9,11H2,1H3;(H,6,7)
InChIKeyDFHRVMYREOTNST-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.47
Rot. Bonds2

About 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744726) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744726
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Name1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3OS.C2HF3O2/c1-2-16-8-9-17-11-13(16)3-6-15(7-4-13)12-14-5-10-18-12;3-2(4,5)1(6)7/h5,10H,2-4,6-9,11H2,1H3;(H,6,7)
InChIKeyDFHRVMYREOTNST-UHFFFAOYSA-N
XLogP2.47
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744726) is 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is DFHRVMYREOTNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.C2HF3O2/c1-2-16-8-9-17-11-13(16)3-6-15(7-4-13)12-14-5-10-18-12;3-2(4,5)1(6)7/h5,10H,2-4,6-9,11H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 381.42 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).