8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H21F3N4O3S2 — CID 155855181

IUPAC8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCOC3(CCCN(c4nncs4)C3)C2)c1
InChIInChI=1S/C15H20N4OS2.C2HF3O2/c1-3-13(21-8-1)9-18-6-7-20-15(10-18)4-2-5-19(11-15)14-17-16-12-22-14;3-2(4,5)1(6)7/h1,3,8,12H,2,4-7,9-11H2;(H,6,7)
InChIKeyRSPBGTPAOUEBIR-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.10
Rot. Bonds3

About 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155855181) has the molecular formula C17H21F3N4O3S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155855181
Molecular FormulaC17H21F3N4O3S2
Molecular Weight450.51 g/mol
Exact Mass450.10
IUPAC Name8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCOC3(CCCN(c4nncs4)C3)C2)c1
InChIInChI=1S/C15H20N4OS2.C2HF3O2/c1-3-13(21-8-1)9-18-6-7-20-15(10-18)4-2-5-19(11-15)14-17-16-12-22-14;3-2(4,5)1(6)7/h1,3,8,12H,2,4-7,9-11H2;(H,6,7)
InChIKeyRSPBGTPAOUEBIR-UHFFFAOYSA-N
XLogP3.10
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131645665
(6R)-8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492307
4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131654381
pyridin-4-yl-[(6R)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 97492317
(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492303
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
2-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]ethanone
CID 131669522
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747256
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131685263
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052
cyclobutyl-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131650043
9-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155860242

Frequently Asked Questions

What is the IUPAC name of 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155855181) is 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCOC3(CCCN(c4nncs4)C3)C2)c1.
What is the InChIKey of 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is RSPBGTPAOUEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2.C2HF3O2/c1-3-13(21-8-1)9-18-6-7-20-15(10-18)4-2-5-19(11-15)14-17-16-12-22-14;3-2(4,5)1(6)7/h1,3,8,12H,2,4-7,9-11H2;(H,6,7).
What are the key properties of 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 450.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).