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

C16H21F3N2O4S — CID 155836570

IUPAC7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(CCO)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-11-2-3-13(19-11)16-10-14(8-12(16)18)4-5-15(9-14)6-7-17;3-2(4,5)1(6)7/h2-3,17H,4-10H2,1H3;(H,6,7)
InChIKeyFDHXTRFRHJNPEK-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.11
Rot. Bonds3

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

7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155836570) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155836570
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(CCO)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-11-2-3-13(19-11)16-10-14(8-12(16)18)4-5-15(9-14)6-7-17;3-2(4,5)1(6)7/h2-3,17H,4-10H2,1H3;(H,6,7)
InChIKeyFDHXTRFRHJNPEK-UHFFFAOYSA-N
XLogP2.11
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
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
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
2-(5-Methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155854740
7-(Cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131643245
7-(Cyclopropanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131658633
1-[2-(5-Methylthiophen-2-yl)-3-oxo-2,7-diazaspiro[4.4]nonane-7-carbonyl]cyclopropane-1-carbonitrile
CID 134077502
(5S)-7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374148
(5R)-7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374149

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155836570) is 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(CCO)C3)CC2=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is FDHXTRFRHJNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c1-11-2-3-13(19-11)16-10-14(8-12(16)18)4-5-15(9-14)6-7-17;3-2(4,5)1(6)7/h2-3,17H,4-10H2,1H3;(H,6,7).
What are the key properties of 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).