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

C12H16N4O2S — CID 66060841

IUPAC4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
SMILESCNC1CCCc2sc(N3CC(=O)NC(=O)C3)nc21
InChIInChI=1S/C12H16N4O2S/c1-13-7-3-2-4-8-11(7)15-12(19-8)16-5-9(17)14-10(18)6-16/h7,13H,2-6H2,1H3,(H,14,17,18)
InChIKeySFNLIZGYMKUFNG-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.20
Rot. Bonds2

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

4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione (PubChem CID 66060841) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
PubChem CID66060841
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
SMILESCNC1CCCc2sc(N3CC(=O)NC(=O)C3)nc21
InChIInChI=1S/C12H16N4O2S/c1-13-7-3-2-4-8-11(7)15-12(19-8)16-5-9(17)14-10(18)6-16/h7,13H,2-6H2,1H3,(H,14,17,18)
InChIKeySFNLIZGYMKUFNG-UHFFFAOYSA-N
XLogP0.20
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 65286484
N-methyl-2-(4-propan-2-ylpiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 103503605
2-(4-tert-butylpiperidin-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977286
N-methyl-2-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976997
N-methyl-2-(2-methylmorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976705
4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
CID 66063765
2-cyclopentyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975636
N-methyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975639
2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
N-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975493
2-(2,2-dimethylmorpholin-4-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977321
1-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-5-one
CID 64978091

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione (CID 66060841) is 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione is CNC1CCCc2sc(N3CC(=O)NC(=O)C3)nc21.
What is the InChIKey of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
The InChIKey is SFNLIZGYMKUFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-13-7-3-2-4-8-11(7)15-12(19-8)16-5-9(17)14-10(18)6-16/h7,13H,2-6H2,1H3,(H,14,17,18).
What are the key properties of 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione?
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione has a molecular weight of 280.35 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 66060841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).