4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one

C13H16N4O2S — CID 22015741

IUPAC4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one
SMILESCOc1ccc(N2CCN(C)C(=O)C2)c2sc(N)nc12
InChIInChI=1S/C13H16N4O2S/c1-16-5-6-17(7-10(16)18)8-3-4-9(19-2)11-12(8)20-13(14)15-11/h3-4H,5-7H2,1-2H3,(H2,14,15)
InChIKeyIKZFBFSBWDDVEP-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.17
Rot. Bonds2

About 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one

4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one (PubChem CID 22015741) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one
PubChem CID22015741
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one
SMILESCOc1ccc(N2CCN(C)C(=O)C2)c2sc(N)nc12
InChIInChI=1S/C13H16N4O2S/c1-16-5-6-17(7-10(16)18)8-3-4-9(19-2)11-12(8)20-13(14)15-11/h3-4H,5-7H2,1-2H3,(H2,14,15)
InChIKeyIKZFBFSBWDDVEP-UHFFFAOYSA-N
XLogP1.17
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one?
The IUPAC name of 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one (CID 22015741) is 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one is COc1ccc(N2CCN(C)C(=O)C2)c2sc(N)nc12.
What is the InChIKey of 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one?
The InChIKey is IKZFBFSBWDDVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-16-5-6-17(7-10(16)18)8-3-4-9(19-2)11-12(8)20-13(14)15-11/h3-4H,5-7H2,1-2H3,(H2,14,15).
What are the key properties of 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one?
4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one has a molecular weight of 292.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one is sourced from PubChem (CID 22015741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).