6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile

C22H21N5O3S2 — CID 162647382

IUPAC6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1
InChIInChI=1S/C22H21N5O3S2/c23-10-15-4-7-20(24-11-15)26-12-17-6-5-16(26)13-27(17)21(28)8-9-32(29,30)19-3-1-2-18-22(19)31-14-25-18/h1-4,7,11,14,16-17H,5-6,8-9,12-13H2
InChIKeyGLVGMYKDXQSJGG-UHFFFAOYSA-N
MW467.58 g/mol
LogP2.61
Rot. Bonds5

About 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile

6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile (PubChem CID 162647382) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
PubChem CID162647382
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1
InChIInChI=1S/C22H21N5O3S2/c23-10-15-4-7-20(24-11-15)26-12-17-6-5-16(26)13-27(17)21(28)8-9-32(29,30)19-3-1-2-18-22(19)31-14-25-18/h1-4,7,11,14,16-17H,5-6,8-9,12-13H2
InChIKeyGLVGMYKDXQSJGG-UHFFFAOYSA-N
XLogP2.61
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile (CID 162647382) is 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1.
What is the InChIKey of 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
The InChIKey is GLVGMYKDXQSJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c23-10-15-4-7-20(24-11-15)26-12-17-6-5-16(26)13-27(17)21(28)8-9-32(29,30)19-3-1-2-18-22(19)31-14-25-18/h1-4,7,11,14,16-17H,5-6,8-9,12-13H2.
What are the key properties of 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile has a molecular weight of 467.58 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162647382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).