[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155845120

IUPAC[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(15-10-23-13-18-15)20-6-1-4-17(12-20)5-7-19(11-17)14-2-8-22-9-3-14;3-2(4,5)1(6)7/h10,13-14H,1-9,11-12H2;(H,6,7)
InChIKeyYNBMUBIQMWPKSI-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.88
Rot. Bonds2

About [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155845120) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155845120
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(15-10-23-13-18-15)20-6-1-4-17(12-20)5-7-19(11-17)14-2-8-22-9-3-14;3-2(4,5)1(6)7/h10,13-14H,1-9,11-12H2;(H,6,7)
InChIKeyYNBMUBIQMWPKSI-UHFFFAOYSA-N
XLogP2.88
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155845120) is [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCCC2(CCN(C3CCOCC3)C2)C1.
What is the InChIKey of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YNBMUBIQMWPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c21-16(15-10-23-13-18-15)20-6-1-4-17(12-20)5-7-19(11-17)14-2-8-22-9-3-14;3-2(4,5)1(6)7/h10,13-14H,1-9,11-12H2;(H,6,7).
What are the key properties of [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).