1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid

C15H17F6N3O4S — CID 86636751

IUPAC1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1csc(C(F)(F)F)n1)N1CCOC2(CCNCC2)C1
InChIInChI=1S/C13H16F3N3O2S.C2HF3O2/c14-13(15,16)11-18-9(7-22-11)10(20)19-5-6-21-12(8-19)1-3-17-4-2-12;3-2(4,5)1(6)7/h7,17H,1-6,8H2;(H,6,7)
InChIKeySJPCNPAMKDVBJM-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.39
Rot. Bonds1

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

1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 86636751) has the molecular formula C15H17F6N3O4S and a molecular weight of 449.37 g/mol. Its IUPAC name is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID86636751
Molecular FormulaC15H17F6N3O4S
Molecular Weight449.37 g/mol
Exact Mass449.08
IUPAC Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1csc(C(F)(F)F)n1)N1CCOC2(CCNCC2)C1
InChIInChI=1S/C13H16F3N3O2S.C2HF3O2/c14-13(15,16)11-18-9(7-22-11)10(20)19-5-6-21-12(8-19)1-3-17-4-2-12;3-2(4,5)1(6)7/h7,17H,1-6,8H2;(H,6,7)
InChIKeySJPCNPAMKDVBJM-UHFFFAOYSA-N
XLogP2.39
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 86636751) is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1csc(C(F)(F)F)n1)N1CCOC2(CCNCC2)C1.
What is the InChIKey of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SJPCNPAMKDVBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S.C2HF3O2/c14-13(15,16)11-18-9(7-22-11)10(20)19-5-6-21-12(8-19)1-3-17-4-2-12;3-2(4,5)1(6)7/h7,17H,1-6,8H2;(H,6,7).
What are the key properties of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.37 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86636751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).