[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone

C19H22N2O2S — CID 134701680

IUPAC[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2ccccc12)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C19H22N2O2S/c22-19(16-12-24-18-4-2-1-3-15(16)18)20-7-8-21-14(9-20)10-23-11-17(21)13-5-6-13/h1-4,12-14,17H,5-11H2/t14-,17-/m1/s1
InChIKeyPCVJGOYYBLNVRE-RHSMWYFYSA-N
MW342.46 g/mol
LogP2.84
Rot. Bonds2

About [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone

[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone (PubChem CID 134701680) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone
PubChem CID134701680
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2ccccc12)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C19H22N2O2S/c22-19(16-12-24-18-4-2-1-3-15(16)18)20-7-8-21-14(9-20)10-23-11-17(21)13-5-6-13/h1-4,12-14,17H,5-11H2/t14-,17-/m1/s1
InChIKeyPCVJGOYYBLNVRE-RHSMWYFYSA-N
XLogP2.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone with MolForge

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Related Compounds

[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone
CID 134701449
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 155919413
1-benzothiophen-3-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 154738823
2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one
CID 134699805
1-benzothiophen-3-yl-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55185518
1-benzothiophen-3-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81209686
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124700764
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105
1-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671529
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932774
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80661319
(6S)-4-(1-benzothiophene-3-carbonyl)-6-methylpiperazin-2-one
CID 125144650

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone?
The IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone (CID 134701680) is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone is O=C(c1csc2ccccc12)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone?
The InChIKey is PCVJGOYYBLNVRE-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-19(16-12-24-18-4-2-1-3-15(16)18)20-7-8-21-14(9-20)10-23-11-17(21)13-5-6-13/h1-4,12-14,17H,5-11H2/t14-,17-/m1/s1.
What are the key properties of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone?
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone has a molecular weight of 342.46 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 134701680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).