2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid

C22H28F3N3O6S2 — CID 155831877

IUPAC2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(CCN(Cc3nccs3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4S2.C2HF3O2/c1-26-12-11-23-15-20(6-9-22(10-7-20)14-19-21-8-13-28-19)16-27-17-4-2-3-5-18(17)29(23,24)25;3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;(H,6,7)
InChIKeyDFROZLMACBLUGB-UHFFFAOYSA-N
MW551.61 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155831877) has the molecular formula C22H28F3N3O6S2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155831877
Molecular FormulaC22H28F3N3O6S2
Molecular Weight551.61 g/mol
Exact Mass551.14
IUPAC Name2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(CCN(Cc3nccs3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O4S2.C2HF3O2/c1-26-12-11-23-15-20(6-9-22(10-7-20)14-19-21-8-13-28-19)16-27-17-4-2-3-5-18(17)29(23,24)25;3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;(H,6,7)
InChIKeyDFROZLMACBLUGB-UHFFFAOYSA-N
XLogP3.09
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1'-cyclobutyl-2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155836109
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 118745063
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440694
methyl 2-[2-[2-(methylamino)-2-oxoethyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]acetate;2,2,2-trifluoroacetic acid
CID 155857212
furan-3-yl-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361206
11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440740
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
1-(2-methoxyethyl)-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131653748

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155831877) is 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is COCCN1CC2(CCN(Cc3nccs3)CC2)COc2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is DFROZLMACBLUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2.C2HF3O2/c1-26-12-11-23-15-20(6-9-22(10-7-20)14-19-21-8-13-28-19)16-27-17-4-2-3-5-18(17)29(23,24)25;3-2(4,5)1(6)7/h2-5,8,13H,6-7,9-12,14-16H2,1H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 551.61 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).