2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C19H25F3N2O4S — CID 155854740

IUPAC2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(C4CCOCC4)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-13-2-3-16(22-13)19-12-17(10-15(19)20)6-7-18(11-17)14-4-8-21-9-5-14;3-2(4,5)1(6)7/h2-3,14H,4-12H2,1H3;(H,6,7)
InChIKeyCDRSIJJSARGSRN-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.30
Rot. Bonds2

About 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155854740) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155854740
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(C4CCOCC4)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-13-2-3-16(22-13)19-12-17(10-15(19)20)6-7-18(11-17)14-4-8-21-9-5-14;3-2(4,5)1(6)7/h2-3,14H,4-12H2,1H3;(H,6,7)
InChIKeyCDRSIJJSARGSRN-UHFFFAOYSA-N
XLogP3.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1-Fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131685204
2-(5-Methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155824640
2-(5-Methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834946
7-(Cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834947
7-(2-Hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155836570
2-(5-Methylthiophen-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837044
2-(3-Fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155849037
(5S)-2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374150
(5R)-2-(5-methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374151
(5S)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374160
(5R)-2-(5-methylthiophen-2-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374161
(5S)-2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97502059

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155854740) is 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(C4CCOCC4)C3)CC2=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CDRSIJJSARGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c1-13-2-3-16(22-13)19-12-17(10-15(19)20)6-7-18(11-17)14-4-8-21-9-5-14;3-2(4,5)1(6)7/h2-3,14H,4-12H2,1H3;(H,6,7).
What are the key properties of 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).