1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione

C13H18ClN3O2S — CID 62928945

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(CCCCc2nc(CCl)cs2)C(=O)C1=O
InChIInChI=1S/C13H18ClN3O2S/c1-16-6-7-17(13(19)12(16)18)5-3-2-4-11-15-10(8-14)9-20-11/h9H,2-8H2,1H3
InChIKeyHJGKKFDHCBRDEA-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.51
Rot. Bonds6

About 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione (PubChem CID 62928945) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
PubChem CID62928945
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(CCCCc2nc(CCl)cs2)C(=O)C1=O
InChIInChI=1S/C13H18ClN3O2S/c1-16-6-7-17(13(19)12(16)18)5-3-2-4-11-15-10(8-14)9-20-11/h9H,2-8H2,1H3
InChIKeyHJGKKFDHCBRDEA-UHFFFAOYSA-N
XLogP1.51
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione (CID 62928945) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione is CN1CCN(CCCCc2nc(CCl)cs2)C(=O)C1=O.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione?
The InChIKey is HJGKKFDHCBRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-16-6-7-17(13(19)12(16)18)5-3-2-4-11-15-10(8-14)9-20-11/h9H,2-8H2,1H3.
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione has a molecular weight of 315.83 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62928945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).