2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C19H28F3N3O4S — CID 155847861

IUPAC2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCN(Cc3scnc3C)CC2)C(COC)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-4-20-11-17(14(10-22-3)16(20)21)5-7-19(8-6-17)9-15-13(2)18-12-23-15;3-2(4,5)1(6)7/h12,14H,4-11H2,1-3H3;(H,6,7)
InChIKeyHNIZYJOLBKPVTI-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.79
Rot. Bonds5

About 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155847861) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155847861
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCN(Cc3scnc3C)CC2)C(COC)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-4-20-11-17(14(10-22-3)16(20)21)5-7-19(8-6-17)9-15-13(2)18-12-23-15;3-2(4,5)1(6)7/h12,14H,4-11H2,1-3H3;(H,6,7)
InChIKeyHNIZYJOLBKPVTI-UHFFFAOYSA-N
XLogP2.79
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 155847861) is 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(CCN(Cc3scnc3C)CC2)C(COC)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HNIZYJOLBKPVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-4-20-11-17(14(10-22-3)16(20)21)5-7-19(8-6-17)9-15-13(2)18-12-23-15;3-2(4,5)1(6)7/h12,14H,4-11H2,1-3H3;(H,6,7).
What are the key properties of 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(methoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).