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

C14H22ClN3S — CID 79943191

IUPAC2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCN2CCN3CCCC3C2)n1
InChIInChI=1S/C14H22ClN3S/c15-9-12-11-19-14(16-12)4-2-5-17-7-8-18-6-1-3-13(18)10-17/h11,13H,1-10H2
InChIKeyIUAJBLOKLITZAW-UHFFFAOYSA-N
MW299.87 g/mol
LogP2.59
Rot. Bonds5

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

2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 79943191) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID79943191
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCN2CCN3CCCC3C2)n1
InChIInChI=1S/C14H22ClN3S/c15-9-12-11-19-14(16-12)4-2-5-17-7-8-18-6-1-3-13(18)10-17/h11,13H,1-10H2
InChIKeyIUAJBLOKLITZAW-UHFFFAOYSA-N
XLogP2.59
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(chloromethyl)-1,3-thiazole
CID 79943426
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79939636
4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79927960

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole (CID 79943191) is 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CCCN2CCN3CCCC3C2)n1.
What is the InChIKey of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is IUAJBLOKLITZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c15-9-12-11-19-14(16-12)4-2-5-17-7-8-18-6-1-3-13(18)10-17/h11,13H,1-10H2.
What are the key properties of 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 299.87 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 79943191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).