7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 118745092

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-13-3-4-16(23-13)21-12-17(9-15(21)22)5-7-20(11-17)10-14-18-6-8-19(14)2;3-2(4,5)1(6)7/h3-4,6,8H,5,7,9-12H2,1-2H3;(H,6,7)
InChIKeyDQGUNLSFTGDFDU-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.05
Rot. Bonds3

About 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745092) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745092
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-13-3-4-16(23-13)21-12-17(9-15(21)22)5-7-20(11-17)10-14-18-6-8-19(14)2;3-2(4,5)1(6)7/h3-4,6,8H,5,7,9-12H2,1-2H3;(H,6,7)
InChIKeyDQGUNLSFTGDFDU-UHFFFAOYSA-N
XLogP3.05
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118745092) is 7-[(1-methylimidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DQGUNLSFTGDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-13-3-4-16(23-13)21-12-17(9-15(21)22)5-7-20(11-17)10-14-18-6-8-19(14)2;3-2(4,5)1(6)7/h3-4,6,8H,5,7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).