4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione

C13H18N4O2S — CID 66063765

IUPAC4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
SMILESCCNC1CCCc2nc(N3CC(=O)NC(=O)C3)sc21
InChIInChI=1S/C13H18N4O2S/c1-2-14-8-4-3-5-9-12(8)20-13(15-9)17-6-10(18)16-11(19)7-17/h8,14H,2-7H2,1H3,(H,16,18,19)
InChIKeyQYUUWQAXLFSRHU-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.59
Rot. Bonds3

About 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione

4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione (PubChem CID 66063765) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
PubChem CID66063765
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
SMILESCCNC1CCCc2nc(N3CC(=O)NC(=O)C3)sc21
InChIInChI=1S/C13H18N4O2S/c1-2-14-8-4-3-5-9-12(8)20-13(15-9)17-6-10(18)16-11(19)7-17/h8,14H,2-7H2,1H3,(H,16,18,19)
InChIKeyQYUUWQAXLFSRHU-UHFFFAOYSA-N
XLogP0.59
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
The IUPAC name of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione (CID 66063765) is 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
The canonical SMILES for 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione is CCNC1CCCc2nc(N3CC(=O)NC(=O)C3)sc21.
What is the InChIKey of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
The InChIKey is QYUUWQAXLFSRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-14-8-4-3-5-9-12(8)20-13(15-9)17-6-10(18)16-11(19)7-17/h8,14H,2-7H2,1H3,(H,16,18,19).
What are the key properties of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione has a molecular weight of 294.38 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 66063765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).