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

C18H24F3N3O5S — CID 155840288

IUPAC[9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOC2(CCN(C3CCOC3)CC2)C1
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-15(14-10-23-12-17-14)19-6-8-22-16(11-19)2-4-18(5-3-16)13-1-7-21-9-13;3-2(4,5)1(6)7/h10,12-13H,1-9,11H2;(H,6,7)
InChIKeyHMGAZUOMTAPXAJ-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.87
Rot. Bonds2

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

[9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840288) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155840288
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name[9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOC2(CCN(C3CCOC3)CC2)C1
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-15(14-10-23-12-17-14)19-6-8-22-16(11-19)2-4-18(5-3-16)13-1-7-21-9-13;3-2(4,5)1(6)7/h10,12-13H,1-9,11H2;(H,6,7)
InChIKeyHMGAZUOMTAPXAJ-UHFFFAOYSA-N
XLogP1.87
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155840288) is [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCOC2(CCN(C3CCOC3)CC2)C1.
What is the InChIKey of [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HMGAZUOMTAPXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c20-15(14-10-23-12-17-14)19-6-8-22-16(11-19)2-4-18(5-3-16)13-1-7-21-9-13;3-2(4,5)1(6)7/h10,12-13H,1-9,11H2;(H,6,7).
What are the key properties of [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(oxolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).