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

C20H23F3N2O3S2 — CID 155834946

IUPAC2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4ccc(C)s4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2OS2.C2HF3O2/c1-13-3-5-15(22-13)10-19-8-7-18(11-19)9-16(21)20(12-18)17-6-4-14(2)23-17;3-2(4,5)1(6)7/h3-6H,7-12H2,1-2H3;(H,6,7)
InChIKeyKDCLBFHWFASIPC-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.69
Rot. Bonds3

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

2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155834946) has the molecular formula C20H23F3N2O3S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155834946
Molecular FormulaC20H23F3N2O3S2
Molecular Weight460.54 g/mol
Exact Mass460.11
IUPAC Name2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4ccc(C)s4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2OS2.C2HF3O2/c1-13-3-5-15(22-13)10-19-8-7-18(11-19)9-16(21)20(12-18)17-6-4-14(2)23-17;3-2(4,5)1(6)7/h3-6H,7-12H2,1-2H3;(H,6,7)
InChIKeyKDCLBFHWFASIPC-UHFFFAOYSA-N
XLogP4.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373985
(5R)-2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373986
2-(3-Fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131652380
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
7-(Cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834947
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155835104
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
(3aR,6aS)-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-2-(thiophen-2-ylmethyl)-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155853448
2-(5-Methylthiophen-2-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155854740

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC(=O)N(c4ccc(C)s4)C3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KDCLBFHWFASIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2.C2HF3O2/c1-13-3-5-15(22-13)10-19-8-7-18(11-19)9-16(21)20(12-18)17-6-4-14(2)23-17;3-2(4,5)1(6)7/h3-6H,7-12H2,1-2H3;(H,6,7).
What are the key properties of 2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-(5-methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.54 g/mol, XLogP of 4.69, 3 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-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).