[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155834849

IUPAC[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15(14-8-22-12-17-14)19-4-3-16(11-19)9-18(10-16)7-13-1-5-21-6-2-13;3-2(4,5)1(6)7/h8,12-13H,1-7,9-11H2;(H,6,7)
InChIKeyUFNZZPBDVDYTJW-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.35
Rot. Bonds3

About [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834849) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155834849
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-15(14-8-22-12-17-14)19-4-3-16(11-19)9-18(10-16)7-13-1-5-21-6-2-13;3-2(4,5)1(6)7/h8,12-13H,1-7,9-11H2;(H,6,7)
InChIKeyUFNZZPBDVDYTJW-UHFFFAOYSA-N
XLogP2.35
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155834849) is [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UFNZZPBDVDYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-15(14-8-22-12-17-14)19-4-3-16(11-19)9-18(10-16)7-13-1-5-21-6-2-13;3-2(4,5)1(6)7/h8,12-13H,1-7,9-11H2;(H,6,7).
What are the key properties of [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).