(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H21F3N2O4S — CID 155845085

IUPAC(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1occc1C(=O)N1CC2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O2S.C2HF3O2/c1-13-15(2-6-21-13)16(20)19-11-17(12-19)4-5-18(10-17)8-14-3-7-22-9-14;3-2(4,5)1(6)7/h2-3,6-7,9H,4-5,8,10-12H2,1H3;(H,6,7)
InChIKeyOMLZDIQEAAIIQP-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.63
Rot. Bonds3

About (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155845085) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155845085
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1occc1C(=O)N1CC2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O2S.C2HF3O2/c1-13-15(2-6-21-13)16(20)19-11-17(12-19)4-5-18(10-17)8-14-3-7-22-9-14;3-2(4,5)1(6)7/h2-3,6-7,9H,4-5,8,10-12H2,1H3;(H,6,7)
InChIKeyOMLZDIQEAAIIQP-UHFFFAOYSA-N
XLogP3.63
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[7-(furan-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(2-methylfuran-3-yl)methanone
CID 97392927
(2-methylfuran-3-yl)-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743472
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
1-[2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 97472652
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
(2-methylfuran-3-yl)-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155823599
1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155853196

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155845085) is (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1occc1C(=O)N1CC2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OMLZDIQEAAIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C2HF3O2/c1-13-15(2-6-21-13)16(20)19-11-17(12-19)4-5-18(10-17)8-14-3-7-22-9-14;3-2(4,5)1(6)7/h2-3,6-7,9H,4-5,8,10-12H2,1H3;(H,6,7).
What are the key properties of (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).