N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid

C16H22N4O3S — CID 24747388

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid
SMILESCCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1.O=CO
InChIInChI=1S/C15H20N4OS.CH2O2/c1-2-18-7-9-19(10-8-18)11-14(20)17-15-16-12-5-3-4-6-13(12)21-15;2-1-3/h3-6H,2,7-11H2,1H3,(H,16,17,20);1H,(H,2,3)
InChIKeyBBKQBBVADMFVGA-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.57
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid

N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid (PubChem CID 24747388) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid
PubChem CID24747388
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid
SMILESCCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1.O=CO
InChIInChI=1S/C15H20N4OS.CH2O2/c1-2-18-7-9-19(10-8-18)11-14(20)17-15-16-12-5-3-4-6-13(12)21-15;2-1-3/h3-6H,2,7-11H2,1H3,(H,16,17,20);1H,(H,2,3)
InChIKeyBBKQBBVADMFVGA-UHFFFAOYSA-N
XLogP1.57
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid (CID 24747388) is N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid is CCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1.O=CO.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid?
The InChIKey is BBKQBBVADMFVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.CH2O2/c1-2-18-7-9-19(10-8-18)11-14(20)17-15-16-12-5-3-4-6-13(12)21-15;2-1-3/h3-6H,2,7-11H2,1H3,(H,16,17,20);1H,(H,2,3).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid?
N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid has a molecular weight of 350.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide;formic acid is sourced from PubChem (CID 24747388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).