4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H31F6N3O5S — CID 118745718

IUPAC4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCC2(CC1)CC(COC)N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3OS.2C2HF3O2/c1-4-19-7-5-17(6-8-19)9-16(11-21-3)20(13-17)10-15-12-22-14(2)18-15;2*3-2(4,5)1(6)7/h12,16H,4-11,13H2,1-3H3;2*(H,6,7)
InChIKeyFVERLRDTUIQCFL-UHFFFAOYSA-N
MW551.55 g/mol
LogP4.04
Rot. Bonds5

About 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745718) has the molecular formula C21H31F6N3O5S and a molecular weight of 551.55 g/mol. Its IUPAC name is 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745718
Molecular FormulaC21H31F6N3O5S
Molecular Weight551.55 g/mol
Exact Mass551.19
IUPAC Name4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCC2(CC1)CC(COC)N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3OS.2C2HF3O2/c1-4-19-7-5-17(6-8-19)9-16(11-21-3)20(13-17)10-15-12-22-14(2)18-15;2*3-2(4,5)1(6)7/h12,16H,4-11,13H2,1-3H3;2*(H,6,7)
InChIKeyFVERLRDTUIQCFL-UHFFFAOYSA-N
XLogP4.04
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745718) is 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CCN1CCC2(CC1)CC(COC)N(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVERLRDTUIQCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.2C2HF3O2/c1-4-19-7-5-17(6-8-19)9-16(11-21-3)20(13-17)10-15-12-22-14(2)18-15;2*3-2(4,5)1(6)7/h12,16H,4-11,13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).