2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6S — CID 118746963

IUPAC2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)n1
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-7-21-8-2-15(1)20-5-3-17(13-20)12-19(6-9-22-14-17)11-16-18-4-10-23-16;2*3-2(4,5)1(6)7/h4,10,15H,1-3,5-9,11-14H2;2*(H,6,7)
InChIKeyYMABQHPCHKFQOV-UHFFFAOYSA-N
MW565.53 g/mol
LogP3.11
Rot. Bonds3

About 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746963) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746963
Molecular FormulaC21H29F6N3O6S
Molecular Weight565.53 g/mol
Exact Mass565.17
IUPAC Name2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)n1
InChIInChI=1S/C17H27N3O2S.2C2HF3O2/c1-7-21-8-2-15(1)20-5-3-17(13-20)12-19(6-9-22-14-17)11-16-18-4-10-23-16;2*3-2(4,5)1(6)7/h4,10,15H,1-3,5-9,11-14H2;2*(H,6,7)
InChIKeyYMABQHPCHKFQOV-UHFFFAOYSA-N
XLogP3.11
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)n1.
What is the InChIKey of 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YMABQHPCHKFQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-7-21-8-2-15(1)20-5-3-17(13-20)12-19(6-9-22-14-17)11-16-18-4-10-23-16;2*3-2(4,5)1(6)7/h4,10,15H,1-3,5-9,11-14H2;2*(H,6,7).
What are the key properties of 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).