2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

C20H25N3O3S — CID 97440667

IUPAC2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESCCN1CC2(CCN(c3cccnc3)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25N3O3S/c1-2-23-15-20(9-12-22(13-10-20)17-6-5-11-21-14-17)16-26-18-7-3-4-8-19(18)27(23,24)25/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3
InChIKeyVUHVXRFXYZXKPY-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.77
Rot. Bonds2

About 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (PubChem CID 97440667) has the molecular formula C20H25N3O3S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
PubChem CID97440667
Molecular FormulaC20H25N3O3S
Molecular Weight387.50 g/mol
Exact Mass387.16
IUPAC Name2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESCCN1CC2(CCN(c3cccnc3)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25N3O3S/c1-2-23-15-20(9-12-22(13-10-20)17-6-5-11-21-14-17)16-26-18-7-3-4-8-19(18)27(23,24)25/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3
InChIKeyVUHVXRFXYZXKPY-UHFFFAOYSA-N
XLogP2.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97410450
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440726
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-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
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
2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440694
methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
CID 97440758
1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361144
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
N,N,2-trimethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-carboxamide
CID 97361162
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)-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 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (CID 97440667) is 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is CCN1CC2(CCN(c3cccnc3)CC2)COc2ccccc2S1(=O)=O.
What is the InChIKey of 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is VUHVXRFXYZXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-2-23-15-20(9-12-22(13-10-20)17-6-5-11-21-14-17)16-26-18-7-3-4-8-19(18)27(23,24)25/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3.
What are the key properties of 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 387.50 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 97440667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).