1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one

C19H22N4O2S — CID 72865362

IUPAC1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1cccs1)C2
InChIInChI=1S/C19H22N4O2S/c24-18(6-5-16-2-1-9-26-16)23-12-14-3-4-15(23)13-22(11-14)19(25)17-10-20-7-8-21-17/h1-2,7-10,14-15H,3-6,11-13H2/t14-,15+/m0/s1
InChIKeyVCKOLPGLMZMBGT-LSDHHAIUSA-N
MW370.48 g/mol
LogP2.23
Rot. Bonds4

About 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one

1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 72865362) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID72865362
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1cccs1)C2
InChIInChI=1S/C19H22N4O2S/c24-18(6-5-16-2-1-9-26-16)23-12-14-3-4-15(23)13-22(11-14)19(25)17-10-20-7-8-21-17/h1-2,7-10,14-15H,3-6,11-13H2/t14-,15+/m0/s1
InChIKeyVCKOLPGLMZMBGT-LSDHHAIUSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylmethylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72859268
2-(4-fluorophenyl)-1-[3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 156606227
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72861213
1-[3-oxo-3-[(1R,5S)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]pyrrolidin-2-one
CID 133114277
1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-3-ylpropan-1-one
CID 72919898
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031
1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
CID 72854883
[(1S,5R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72918185
2-phenoxy-1-[(1R,5S)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133115402
[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 97377247
pyrazin-2-yl-[(1S,5R)-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72910120
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72859691

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one (CID 72865362) is 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one is O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1cccs1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is VCKOLPGLMZMBGT-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H22N4O2S/c24-18(6-5-16-2-1-9-26-16)23-12-14-3-4-15(23)13-22(11-14)19(25)17-10-20-7-8-21-17/h1-2,7-10,14-15H,3-6,11-13H2/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one?
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 370.48 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 72865362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).