6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile

C16H22N4O3S — CID 98777988

IUPAC6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
SMILESCCCS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1
InChIInChI=1S/C16H22N4O3S/c1-2-8-24(21,22)20-7-6-16(12-20)9-14(11-23-16)19-15-5-3-4-13(10-17)18-15/h3-5,14H,2,6-9,11-12H2,1H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyDUIFZDBFSLEKEX-ZBFHGGJFSA-N
MW350.44 g/mol
LogP1.34
Rot. Bonds5

About 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile

6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile (PubChem CID 98777988) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
PubChem CID98777988
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
SMILESCCCS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1
InChIInChI=1S/C16H22N4O3S/c1-2-8-24(21,22)20-7-6-16(12-20)9-14(11-23-16)19-15-5-3-4-13(10-17)18-15/h3-5,14H,2,6-9,11-12H2,1H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyDUIFZDBFSLEKEX-ZBFHGGJFSA-N
XLogP1.34
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile with MolForge

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Related Compounds

6-[[(3R,5S)-7-(cyclopropylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 97371072
6-[[7-(furan-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile
CID 131640132
N-(1-methylimidazol-2-yl)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071138
6-[[9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile
CID 134075017
(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778009
(3S)-8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488342
6-[[9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile
CID 131652029
N-(3-fluoro-2-pyridinyl)-9-propylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131661660
6-[[7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
CID 155838095
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521742
(3R,5R)-7-cyclopropylsulfonyl-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394531
6-[[9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
CID 155824721

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile (CID 98777988) is 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile is CCCS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1.
What is the InChIKey of 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile?
The InChIKey is DUIFZDBFSLEKEX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-8-24(21,22)20-7-6-16(12-20)9-14(11-23-16)19-15-5-3-4-13(10-17)18-15/h3-5,14H,2,6-9,11-12H2,1H3,(H,18,19)/t14-,16+/m1/s1.
What are the key properties of 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile?
6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile has a molecular weight of 350.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,5S)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 98777988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).