2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C14H18ClN3O2S — CID 79927960

IUPAC2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CCCc1nc(CCl)cs1
InChIInChI=1S/C14H18ClN3O2S/c15-7-10-9-21-12(16-10)4-2-5-17-8-13(19)18-6-1-3-11(18)14(17)20/h9,11H,1-8H2
InChIKeyRIMSCGSMKONGJA-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.65
Rot. Bonds5

About 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79927960) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79927960
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1CCCc1nc(CCl)cs1
InChIInChI=1S/C14H18ClN3O2S/c15-7-10-9-21-12(16-10)4-2-5-17-8-13(19)18-6-1-3-11(18)14(17)20/h9,11H,1-8H2
InChIKeyRIMSCGSMKONGJA-UHFFFAOYSA-N
XLogP1.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
CID 104680243
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
CID 115825026
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-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
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
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-(1,3-thiazol-4-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944925

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 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) is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1CCCc1nc(CCl)cs1.
What is the InChIKey of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RIMSCGSMKONGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c15-7-10-9-21-12(16-10)4-2-5-17-8-13(19)18-6-1-3-11(18)14(17)20/h9,11H,1-8H2.
What are the key properties of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 327.84 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79927960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).