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

C19H23N3O3S — CID 97361143

IUPAC1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccccn3)CC2)COc2ccccc21
InChIInChI=1S/C19H23N3O3S/c23-26(24)18-7-2-1-6-17(18)25-15-19(14-21-26)8-11-22(12-9-19)13-16-5-3-4-10-20-16/h1-7,10,21H,8-9,11-15H2
InChIKeyNHTAGEWASPEVRD-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.03
Rot. Bonds2

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

1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (PubChem CID 97361143) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
PubChem CID97361143
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccccn3)CC2)COc2ccccc21
InChIInChI=1S/C19H23N3O3S/c23-26(24)18-7-2-1-6-17(18)25-15-19(14-21-26)8-11-22(12-9-19)13-16-5-3-4-10-20-16/h1-7,10,21H,8-9,11-15H2
InChIKeyNHTAGEWASPEVRD-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-3-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361144
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440719
1'-(cyclopropylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155825753
3-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-3,9-diazaspiro[5.5]undecane
CID 97450332
(3R)-3-methyl-1'-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073530
3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97450340
(3R)-3,8-bis(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124965583
(3S)-3,8-bis(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124965584
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16669352
N-methyl-N,7-bis(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 97451205
morpholin-4-yl-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97450345
2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (CID 97361143) is 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCN(Cc3ccccn3)CC2)COc2ccccc21.
What is the InChIKey of 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is NHTAGEWASPEVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-26(24)18-7-2-1-6-17(18)25-15-19(14-21-26)8-11-22(12-9-19)13-16-5-3-4-10-20-16/h1-7,10,21H,8-9,11-15H2.
What are the key properties of 1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
1'-(pyridin-2-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-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 97361143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).