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

C12H21N5OS — CID 155917501

IUPAC5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine
SMILESCCC[C@H]1COC[C@H]2CN(c3nnc(N)s3)CCN12
InChIInChI=1S/C12H21N5OS/c1-2-3-9-7-18-8-10-6-16(4-5-17(9)10)12-15-14-11(13)19-12/h9-10H,2-8H2,1H3,(H2,13,14)/t9-,10+/m0/s1
InChIKeyRTBZTYCLQABNJO-VHSXEESVSA-N
MW283.40 g/mol
LogP0.81
Rot. Bonds3

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

5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 155917501) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine
PubChem CID155917501
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine
SMILESCCC[C@H]1COC[C@H]2CN(c3nnc(N)s3)CCN12
InChIInChI=1S/C12H21N5OS/c1-2-3-9-7-18-8-10-6-16(4-5-17(9)10)12-15-14-11(13)19-12/h9-10H,2-8H2,1H3,(H2,13,14)/t9-,10+/m0/s1
InChIKeyRTBZTYCLQABNJO-VHSXEESVSA-N
XLogP0.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine (CID 155917501) is 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine is CCC[C@H]1COC[C@H]2CN(c3nnc(N)s3)CCN12.
What is the InChIKey of 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RTBZTYCLQABNJO-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-2-3-9-7-18-8-10-6-16(4-5-17(9)10)12-15-14-11(13)19-12/h9-10H,2-8H2,1H3,(H2,13,14)/t9-,10+/m0/s1.
What are the key properties of 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine?
5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 283.40 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 155917501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).