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

C23H29N3O3S — CID 97440719

IUPAC2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OCC2(CCN(Cc3ccccn3)CC2)CN1CC1CC1
InChIInChI=1S/C23H29N3O3S/c27-30(28)22-7-2-1-6-21(22)29-18-23(17-26(30)15-19-8-9-19)10-13-25(14-11-23)16-20-5-3-4-12-24-20/h1-7,12,19H,8-11,13-18H2
InChIKeyQZOWSPOBIWDLDF-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.16
Rot. Bonds4

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

2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (PubChem CID 97440719) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
PubChem CID97440719
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OCC2(CCN(Cc3ccccn3)CC2)CN1CC1CC1
InChIInChI=1S/C23H29N3O3S/c27-30(28)22-7-2-1-6-21(22)29-18-23(17-26(30)15-19-8-9-19)10-13-25(14-11-23)16-20-5-3-4-12-24-20/h1-7,12,19H,8-11,13-18H2
InChIKeyQZOWSPOBIWDLDF-UHFFFAOYSA-N
XLogP3.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440726
1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361143
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
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
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-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
[2-(cyclopropylmethyl)-1,1-dioxospiro[3,5-dihydropyrido[2,3-b][1,4,5]oxathiazocine-4,4'-piperidine]-1'-yl]-(1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860267
N,N-dimethyl-2-[3-(pyridin-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 97451304
cyclopropyl-[1,1-dioxo-2-(pyridin-2-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131671247
N-methyl-N,7-bis(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 97451205
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155843233
(5R)-2-[[(3S)-oxolan-3-yl]methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decane
CID 97450038

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (CID 97440719) is 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)c2ccccc2OCC2(CCN(Cc3ccccn3)CC2)CN1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is QZOWSPOBIWDLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-30(28)22-7-2-1-6-21(22)29-18-23(17-26(30)15-19-8-9-19)10-13-25(14-11-23)16-20-5-3-4-12-24-20/h1-7,12,19H,8-11,13-18H2.
What are the key properties of 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 427.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 97440719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).