methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate

C20H30N2O5S — CID 97440758

IUPACmethyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CCN(CC(C)C)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C20H30N2O5S/c1-16(2)12-21-10-8-20(9-11-21)14-22(13-19(23)26-3)28(24,25)18-7-5-4-6-17(18)27-15-20/h4-7,16H,8-15H2,1-3H3
InChIKeyZUZRZCAYWVEABX-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate

methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate (PubChem CID 97440758) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
PubChem CID97440758
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Namemethyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CCN(CC(C)C)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C20H30N2O5S/c1-16(2)12-21-10-8-20(9-11-21)14-22(13-19(23)26-3)28(24,25)18-7-5-4-6-17(18)27-15-20/h4-7,16H,8-15H2,1-3H3
InChIKeyZUZRZCAYWVEABX-UHFFFAOYSA-N
XLogP1.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
1-[1,1-dioxo-2-(2-oxopropyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 155899844
furan-2-yl-[2-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361185
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
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440746
furan-3-yl-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361206
2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440694
N,N,2-trimethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-carboxamide
CID 97361162
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate?
The IUPAC name of methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate (CID 97440758) is methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate.
What is the SMILES notation for methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate?
The canonical SMILES for methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate is COC(=O)CN1CC2(CCN(CC(C)C)CC2)COc2ccccc2S1(=O)=O.
What is the InChIKey of methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate?
The InChIKey is ZUZRZCAYWVEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-16(2)12-21-10-8-20(9-11-21)14-22(13-19(23)26-3)28(24,25)18-7-5-4-6-17(18)27-15-20/h4-7,16H,8-15H2,1-3H3.
What are the key properties of methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate?
methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate has a molecular weight of 410.54 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate is sourced from PubChem (CID 97440758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).