1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone

C18H21N5OS — CID 70714521

IUPAC1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2
InChIInChI=1S/C18H21N5OS/c24-18(13-25-16-3-5-19-6-4-16)23-11-14-1-2-15(23)12-22(10-14)17-9-20-7-8-21-17/h3-9,14-15H,1-2,10-13H2/t14-,15+/m0/s1
InChIKeyVZBBNSFUYBJFFU-LSDHHAIUSA-N
MW355.47 g/mol
LogP2.09
Rot. Bonds4

About 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone

1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 70714521) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID70714521
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2
InChIInChI=1S/C18H21N5OS/c24-18(13-25-16-3-5-19-6-4-16)23-11-14-1-2-15(23)12-22(10-14)17-9-20-7-8-21-17/h3-9,14-15H,1-2,10-13H2/t14-,15+/m0/s1
InChIKeyVZBBNSFUYBJFFU-LSDHHAIUSA-N
XLogP2.09
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70769374
[2-(1H-imidazol-2-yl)phenyl]-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70749127
(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 156603701
(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 156605728
(5-methylimidazo[1,2-a]pyridin-2-yl)-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70768045
1-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 155560406
2-(cyclopropylmethylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72859268
4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72893271
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
CID 72887049
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone (CID 70714521) is 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone is O=C(CSc1ccncc1)N1C[C@H]2CC[C@@H]1CN(c1cnccn1)C2.
What is the InChIKey of 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is VZBBNSFUYBJFFU-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21N5OS/c24-18(13-25-16-3-5-19-6-4-16)23-11-14-1-2-15(23)12-22(10-14)17-9-20-7-8-21-17/h3-9,14-15H,1-2,10-13H2/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 355.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 70714521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).