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

C16H17F3N4O3S2 — CID 118745101

IUPAC1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(Cc3nccs3)C2)C1
InChIInChI=1S/C14H16N4OS2.C2HF3O2/c19-13(11-6-20-10-16-11)18-3-1-14(9-18)7-17(8-14)5-12-15-2-4-21-12;3-2(4,5)1(6)7/h2,4,6,10H,1,3,5,7-9H2;(H,6,7)
InChIKeyYZBVEPUXVDVQEG-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.58
Rot. Bonds3

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

1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745101) has the molecular formula C16H17F3N4O3S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745101
Molecular FormulaC16H17F3N4O3S2
Molecular Weight434.47 g/mol
Exact Mass434.07
IUPAC Name1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(Cc3nccs3)C2)C1
InChIInChI=1S/C14H16N4OS2.C2HF3O2/c19-13(11-6-20-10-16-11)18-3-1-14(9-18)7-17(8-14)5-12-15-2-4-21-12;3-2(4,5)1(6)7/h2,4,6,10H,1,3,5,7-9H2;(H,6,7)
InChIKeyYZBVEPUXVDVQEG-UHFFFAOYSA-N
XLogP2.58
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 118745101) is 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CN(Cc3nccs3)C2)C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YZBVEPUXVDVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2.C2HF3O2/c19-13(11-6-20-10-16-11)18-3-1-14(9-18)7-17(8-14)5-12-15-2-4-21-12;3-2(4,5)1(6)7/h2,4,6,10H,1,3,5,7-9H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).