1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

C19H23N3O3S — CID 97361144

IUPAC1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3cccnc3)CC2)COc2ccccc21
InChIInChI=1S/C19H23N3O3S/c23-26(24)18-6-2-1-5-17(18)25-15-19(14-21-26)7-10-22(11-8-19)13-16-4-3-9-20-12-16/h1-6,9,12,21H,7-8,10-11,13-15H2
InChIKeyCNTJONJEMBWNKC-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.03
Rot. Bonds2

About 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (PubChem CID 97361144) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
PubChem CID97361144
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3cccnc3)CC2)COc2ccccc21
InChIInChI=1S/C19H23N3O3S/c23-26(24)18-6-2-1-5-17(18)25-15-19(14-21-26)7-10-22(11-8-19)13-16-4-3-9-20-12-16/h1-6,9,12,21H,7-8,10-11,13-15H2
InChIKeyCNTJONJEMBWNKC-UHFFFAOYSA-N
XLogP2.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361143
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440726
1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155825753
(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779389
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 118740597
(1'S,2'R,5R)-7-[(3-chloro-4-pyridinyl)methyl]-2,2-dioxospiro[11-oxa-2λ6-thia-3,7-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-9,4'-cyclopentane]-1',2',5-triol
CID 122165054
2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440667
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (CID 97361144) is 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCN(Cc3cccnc3)CC2)COc2ccccc21.
What is the InChIKey of 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is CNTJONJEMBWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-26(24)18-6-2-1-5-17(18)25-15-19(14-21-26)7-10-22(11-8-19)13-16-4-3-9-20-12-16/h1-6,9,12,21H,7-8,10-11,13-15H2.
What are the key properties of 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 373.48 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 97361144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).