(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H28F3N3O4S — CID 127023659

IUPAC(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2nccs2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-3-14-17(7-5-16(21)20(17)10-11-22-2)6-4-9-19(14)13-15-18-8-12-23-15;3-2(4,5)1(6)7/h8,12,14H,3-7,9-11,13H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyCICNSUPYASJLLW-RVXRQPKJSA-N
MW451.51 g/mol
LogP3.16
Rot. Bonds6

About (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127023659) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID127023659
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2nccs2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-3-14-17(7-5-16(21)20(17)10-11-22-2)6-4-9-19(14)13-15-18-8-12-23-15;3-2(4,5)1(6)7/h8,12,14H,3-7,9-11,13H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1
InChIKeyCICNSUPYASJLLW-RVXRQPKJSA-N
XLogP3.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-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-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127023659) is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(Cc2nccs2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CICNSUPYASJLLW-RVXRQPKJSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-3-14-17(7-5-16(21)20(17)10-11-22-2)6-4-9-19(14)13-15-18-8-12-23-15;3-2(4,5)1(6)7/h8,12,14H,3-7,9-11,13H2,1-2H3;(H,6,7)/t14-,17-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).