2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole

C14H21N3OS — CID 97377945

IUPAC2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
SMILESC=CCO[C@H]1C[C@H]2CN(Cc3nccs3)CCN2C1
InChIInChI=1S/C14H21N3OS/c1-2-6-18-13-8-12-9-16(4-5-17(12)10-13)11-14-15-3-7-19-14/h2-3,7,12-13H,1,4-6,8-11H2/t12-,13-/m0/s1
InChIKeyPXTUZUPJWZYRDH-STQMWFEESA-N
MW279.41 g/mol
LogP1.60
Rot. Bonds5

About 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole

2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole (PubChem CID 97377945) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
PubChem CID97377945
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
SMILESC=CCO[C@H]1C[C@H]2CN(Cc3nccs3)CCN2C1
InChIInChI=1S/C14H21N3OS/c1-2-6-18-13-8-12-9-16(4-5-17(12)10-13)11-14-15-3-7-19-14/h2-3,7,12-13H,1,4-6,8-11H2/t12-,13-/m0/s1
InChIKeyPXTUZUPJWZYRDH-STQMWFEESA-N
XLogP1.60
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole (CID 97377945) is 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole is C=CCO[C@H]1C[C@H]2CN(Cc3nccs3)CCN2C1.
What is the InChIKey of 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
The InChIKey is PXTUZUPJWZYRDH-STQMWFEESA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-6-18-13-8-12-9-16(4-5-17(12)10-13)11-14-15-3-7-19-14/h2-3,7,12-13H,1,4-6,8-11H2/t12-,13-/m0/s1.
What are the key properties of 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole?
2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole has a molecular weight of 279.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97377945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).