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

C17H24F3N3O4S — CID 66964182

IUPAC1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-11(2)13-17-12(9-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyAMNYCZAHTLSHRD-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.49
Rot. Bonds2

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

1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 66964182) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID66964182
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-11(2)13-17-12(9-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyAMNYCZAHTLSHRD-UHFFFAOYSA-N
XLogP2.49
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.49
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-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 66964182) is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)c1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AMNYCZAHTLSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-11(2)13-17-12(9-21-13)14(19)18-7-8-20-15(10-18)3-5-16-6-4-15;3-2(4,5)1(6)7/h9,11,16H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.49, 2 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-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66964182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).