2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H28F3N3O5S — CID 155832435

IUPAC2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c1-14-11-25-16(19-14)9-20-12-18(13-20)8-15(4-7-24-18)23-10-17(22)21-5-2-3-6-21;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyRTYFOYKAMNAUAP-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.46
Rot. Bonds5

About 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832435) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155832435
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC Name2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c1-14-11-25-16(19-14)9-20-12-18(13-20)8-15(4-7-24-18)23-10-17(22)21-5-2-3-6-21;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyRTYFOYKAMNAUAP-UHFFFAOYSA-N
XLogP2.46
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155832435) is 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC3(CC(OCC(=O)N4CCCC4)CCO3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RTYFOYKAMNAUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.C2HF3O2/c1-14-11-25-16(19-14)9-20-12-18(13-20)8-15(4-7-24-18)23-10-17(22)21-5-2-3-6-21;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7).
What are the key properties of 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).