5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole

C17H29N3S — CID 97262100

IUPAC5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole
SMILESCC[C@@H]1CN2CCC[C@@H]2CN1Cc1cnc(CC(C)C)s1
InChIInChI=1S/C17H29N3S/c1-4-14-10-19-7-5-6-15(19)11-20(14)12-16-9-18-17(21-16)8-13(2)3/h9,13-15H,4-8,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyQGSLXSGUZBEJMH-HUUCEWRRSA-N
MW307.51 g/mol
LogP3.40
Rot. Bonds5

About 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole

5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole (PubChem CID 97262100) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole
PubChem CID97262100
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole
SMILESCC[C@@H]1CN2CCC[C@@H]2CN1Cc1cnc(CC(C)C)s1
InChIInChI=1S/C17H29N3S/c1-4-14-10-19-7-5-6-15(19)11-20(14)12-16-9-18-17(21-16)8-13(2)3/h9,13-15H,4-8,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyQGSLXSGUZBEJMH-HUUCEWRRSA-N
XLogP3.40
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole?
The IUPAC name of 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole (CID 97262100) is 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole.
What is the SMILES notation for 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole?
The canonical SMILES for 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole is CC[C@@H]1CN2CCC[C@@H]2CN1Cc1cnc(CC(C)C)s1.
What is the InChIKey of 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole?
The InChIKey is QGSLXSGUZBEJMH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N3S/c1-4-14-10-19-7-5-6-15(19)11-20(14)12-16-9-18-17(21-16)8-13(2)3/h9,13-15H,4-8,10-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole?
5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole has a molecular weight of 307.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,8aR)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(2-methylpropyl)-1,3-thiazole is sourced from PubChem (CID 97262100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).