(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C20H24N4OS — CID 156605728

IUPAC(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESO=C(c1scc2c1CCCC2)N1CC2CCC1CN(c1cnccn1)C2
InChIInChI=1S/C20H24N4OS/c25-20(19-17-4-2-1-3-15(17)13-26-19)24-11-14-5-6-16(24)12-23(10-14)18-9-21-7-8-22-18/h7-9,13-14,16H,1-6,10-12H2
InChIKeyVDIJEHQEYBTDTQ-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.16
Rot. Bonds2

About (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 156605728) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

Compound Name(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
PubChem CID156605728
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
SMILESO=C(c1scc2c1CCCC2)N1CC2CCC1CN(c1cnccn1)C2
InChIInChI=1S/C20H24N4OS/c25-20(19-17-4-2-1-3-15(17)13-26-19)24-11-14-5-6-16(24)12-23(10-14)18-9-21-7-8-22-18/h7-9,13-14,16H,1-6,10-12H2
InChIKeyVDIJEHQEYBTDTQ-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone with MolForge

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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
1-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-4-ylsulfanylethanone
CID 70714521
(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 156603701
(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
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
2,3-dihydro-1H-inden-5-yl-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 156605785
[(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
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-thiophen-2-ylpropan-1-one
CID 72865362
1-pyrazin-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 46597156
[4-(1-methylimidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 70788203
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088

Frequently Asked Questions

What is the IUPAC name of (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The IUPAC name of (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) is (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.
What is the SMILES notation for (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The canonical SMILES for (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is O=C(c1scc2c1CCCC2)N1CC2CCC1CN(c1cnccn1)C2.
What is the InChIKey of (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
The InChIKey is VDIJEHQEYBTDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-20(19-17-4-2-1-3-15(17)13-26-19)24-11-14-5-6-16(24)12-23(10-14)18-9-21-7-8-22-18/h7-9,13-14,16H,1-6,10-12H2.
What are the key properties of (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?
(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 368.51 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 156605728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).