(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H27F3N2O3S — CID 127023632

IUPAC(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2ccc(C)s2)CCC[C@]12CCC(=O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2OS.C2HF3O2/c1-4-15-17(10-8-16(20)18(17)3)9-5-11-19(15)12-14-7-6-13(2)21-14;3-2(4,5)1(6)7/h6-7,15H,4-5,8-12H2,1-3H3;(H,6,7)/t15-,17-;/m0./s1
InChIKeyZPTKQVWDGLIWLF-NBLXOJGSSA-N
MW420.50 g/mol
LogP4.06
Rot. Bonds3

About (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127023632) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID127023632
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2ccc(C)s2)CCC[C@]12CCC(=O)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2OS.C2HF3O2/c1-4-15-17(10-8-16(20)18(17)3)9-5-11-19(15)12-14-7-6-13(2)21-14;3-2(4,5)1(6)7/h6-7,15H,4-5,8-12H2,1-3H3;(H,6,7)/t15-,17-;/m0./s1
InChIKeyZPTKQVWDGLIWLF-NBLXOJGSSA-N
XLogP4.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127023632) is (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(Cc2ccc(C)s2)CCC[C@]12CCC(=O)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZPTKQVWDGLIWLF-NBLXOJGSSA-N. The full InChI is InChI=1S/C17H26N2OS.C2HF3O2/c1-4-15-17(10-8-16(20)18(17)3)9-5-11-19(15)12-14-7-6-13(2)21-14;3-2(4,5)1(6)7/h6-7,15H,4-5,8-12H2,1-3H3;(H,6,7)/t15-,17-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).