8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C17H23F3N2O3S — CID 118742259

IUPAC8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCCC(=O)N3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-12-5-6-13(19-12)10-17-9-3-8-15(11-17)7-2-4-14(18)16-15;3-2(4,5)1(6)7/h5-6H,2-4,7-11H2,1H3,(H,16,18);(H,6,7)
InChIKeyPBSHGJYPUYXINY-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.32
Rot. Bonds2

About 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742259) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742259
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCCC3(CCCC(=O)N3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-12-5-6-13(19-12)10-17-9-3-8-15(11-17)7-2-4-14(18)16-15;3-2(4,5)1(6)7/h5-6H,2-4,7-11H2,1H3,(H,16,18);(H,6,7)
InChIKeyPBSHGJYPUYXINY-UHFFFAOYSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742259) is 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCCC3(CCCC(=O)N3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PBSHGJYPUYXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.C2HF3O2/c1-12-5-6-13(19-12)10-17-9-3-8-15(11-17)7-2-4-14(18)16-15;3-2(4,5)1(6)7/h5-6H,2-4,7-11H2,1H3,(H,16,18);(H,6,7).
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 392.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).