11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O5S — CID 155835594

IUPAC11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3OS.2C2HF3O2/c1-2-17-7-8-19-13-15(11-17)4-3-6-18(12-15)10-14-16-5-9-20-14;2*3-2(4,5)1(6)7/h5,9H,2-4,6-8,10-13H2,1H3;2*(H,6,7)
InChIKeyUOEOYILICNETHK-UHFFFAOYSA-N
MW523.50 g/mol
LogP3.34
Rot. Bonds3

About 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835594) has the molecular formula C19H27F6N3O5S and a molecular weight of 523.50 g/mol. Its IUPAC name is 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835594
Molecular FormulaC19H27F6N3O5S
Molecular Weight523.50 g/mol
Exact Mass523.16
IUPAC Name11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3OS.2C2HF3O2/c1-2-17-7-8-19-13-15(11-17)4-3-6-18(12-15)10-14-16-5-9-20-14;2*3-2(4,5)1(6)7/h5,9H,2-4,6-8,10-13H2,1H3;2*(H,6,7)
InChIKeyUOEOYILICNETHK-UHFFFAOYSA-N
XLogP3.34
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(Methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744430
10-(Cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745766
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
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746449
2-(Oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746963
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747131
ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 127021993
(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826447
N-methyl-2-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155829477
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
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
Oxan-4-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834778

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155835594) is 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is CCN1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UOEOYILICNETHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.2C2HF3O2/c1-2-17-7-8-19-13-15(11-17)4-3-6-18(12-15)10-14-16-5-9-20-14;2*3-2(4,5)1(6)7/h5,9H,2-4,6-8,10-13H2,1H3;2*(H,6,7).
What are the key properties of 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).