2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole

C16H18ClN3S — CID 565978

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole
SMILESClc1ccc(-c2csc(N3CCN4CCCC4C3)n2)cc1
InChIInChI=1S/C16H18ClN3S/c17-13-5-3-12(4-6-13)15-11-21-16(18-15)20-9-8-19-7-1-2-14(19)10-20/h3-6,11,14H,1-2,7-10H2
InChIKeyOEVKPPCAYSTFIC-UHFFFAOYSA-N
MW319.86 g/mol
LogP3.75
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 565978) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID565978
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole
SMILESClc1ccc(-c2csc(N3CCN4CCCC4C3)n2)cc1
InChIInChI=1S/C16H18ClN3S/c17-13-5-3-12(4-6-13)15-11-21-16(18-15)20-9-8-19-7-1-2-14(19)10-20/h3-6,11,14H,1-2,7-10H2
InChIKeyOEVKPPCAYSTFIC-UHFFFAOYSA-N
XLogP3.75
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole (CID 565978) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole is Clc1ccc(-c2csc(N3CCN4CCCC4C3)n2)cc1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is OEVKPPCAYSTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c17-13-5-3-12(4-6-13)15-11-21-16(18-15)20-9-8-19-7-1-2-14(19)10-20/h3-6,11,14H,1-2,7-10H2.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 319.86 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 565978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).