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

C13H22N4OS — CID 163312869

IUPAC(4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(c3nc(C)ns3)CCN12
InChIInChI=1S/C13H22N4OS/c1-3-4-11-8-18-9-12-7-16(5-6-17(11)12)13-14-10(2)15-19-13/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyGKAVLDZCUKUWOW-NWDGAFQWSA-N
MW282.41 g/mol
LogP1.54
Rot. Bonds3

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

(4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 163312869) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID163312869
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name(4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(c3nc(C)ns3)CCN12
InChIInChI=1S/C13H22N4OS/c1-3-4-11-8-18-9-12-7-16(5-6-17(11)12)13-14-10(2)15-19-13/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyGKAVLDZCUKUWOW-NWDGAFQWSA-N
XLogP1.54
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 163312869) is (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is CCC[C@H]1COC[C@H]2CN(c3nc(C)ns3)CCN12.
What is the InChIKey of (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is GKAVLDZCUKUWOW-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-3-4-11-8-18-9-12-7-16(5-6-17(11)12)13-14-10(2)15-19-13/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 282.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 163312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).