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)

C19H27F6N3O6S — CID 118746449

IUPAC8-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-13(2)18-5-6-19-12-15(11-18)10-17(4-7-20-15)9-14-16-3-8-21-14;2*3-2(4,5)1(6)7/h3,8,13H,4-7,9-12H2,1-2H3;2*(H,6,7)
InChIKeyNXKFAJJSTKCPLJ-UHFFFAOYSA-N
MW539.50 g/mol
LogP2.72
Rot. Bonds3

About 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)

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) (PubChem CID 118746449) has the molecular formula C19H27F6N3O6S and a molecular weight of 539.50 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name8-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746449
Molecular FormulaC19H27F6N3O6S
Molecular Weight539.50 g/mol
Exact Mass539.15
IUPAC Name8-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-13(2)18-5-6-19-12-15(11-18)10-17(4-7-20-15)9-14-16-3-8-21-14;2*3-2(4,5)1(6)7/h3,8,13H,4-7,9-12H2,1-2H3;2*(H,6,7)
InChIKeyNXKFAJJSTKCPLJ-UHFFFAOYSA-N
XLogP2.72
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)N1CCOCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is NXKFAJJSTKCPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.2C2HF3O2/c1-13(2)18-5-6-19-12-15(11-18)10-17(4-7-20-15)9-14-16-3-8-21-14;2*3-2(4,5)1(6)7/h3,8,13H,4-7,9-12H2,1-2H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 539.50 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 118746449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).