(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C20H26N2OS — CID 134713607

IUPAC(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCc1ccc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)s1
InChIInChI=1S/C20H26N2OS/c1-2-18-8-9-19(24-18)13-21-10-11-22-17(12-21)14-23-15-20(22)16-6-4-3-5-7-16/h3-9,17,20H,2,10-15H2,1H3/t17-,20-/m1/s1
InChIKeyHEJQIQMKMGZDBE-YLJYHZDGSA-N
MW342.51 g/mol
LogP3.57
Rot. Bonds4

About (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 134713607) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID134713607
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCc1ccc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)s1
InChIInChI=1S/C20H26N2OS/c1-2-18-8-9-19(24-18)13-21-10-11-22-17(12-21)14-23-15-20(22)16-6-4-3-5-7-16/h3-9,17,20H,2,10-15H2,1H3/t17-,20-/m1/s1
InChIKeyHEJQIQMKMGZDBE-YLJYHZDGSA-N
XLogP3.57
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134711650
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
CID 163334483
2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
CID 134705465
4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 134706855
(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918755
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
(4S,9aR)-4-methyl-8-[(2-phenylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155909122
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-cyclopent-3-en-1-ylmethanone
CID 155493269
(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride
CID 154919958
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 134705728
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methyl-3-pyridinyl)methanone
CID 134704949

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 134713607) is (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is CCc1ccc(CN2CCN3[C@@H](COC[C@@H]3c3ccccc3)C2)s1.
What is the InChIKey of (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is HEJQIQMKMGZDBE-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-2-18-8-9-19(24-18)13-21-10-11-22-17(12-21)14-23-15-20(22)16-6-4-3-5-7-16/h3-9,17,20H,2,10-15H2,1H3/t17-,20-/m1/s1.
What are the key properties of (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 342.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 134713607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).