2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

C22H26N6O2S — CID 46809920

IUPAC2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)Nc3cccc4nsnc34)CC2)c1C
InChIInChI=1S/C22H26N6O2S/c1-15-5-3-6-17(16(15)2)23-20(29)13-27-9-11-28(12-10-27)14-21(30)24-18-7-4-8-19-22(18)26-31-25-19/h3-8H,9-14H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyCFDOWLMAPHBTIQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 46809920) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID46809920
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)Nc3cccc4nsnc34)CC2)c1C
InChIInChI=1S/C22H26N6O2S/c1-15-5-3-6-17(16(15)2)23-20(29)13-27-9-11-28(12-10-27)14-21(30)24-18-7-4-8-19-22(18)26-31-25-19/h3-8H,9-14H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyCFDOWLMAPHBTIQ-UHFFFAOYSA-N
XLogP2.50
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 17148996
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282246
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17149004
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 46801206
2-(3-aminoazetidin-1-yl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 65249909
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methylpiperidin-1-yl)acetamide
CID 51170643
N-(2,3-dimethylphenyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 126781490
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
N-(2,1,3-benzothiadiazol-4-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 4844877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 46809920) is 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3cccc4nsnc34)CC2)c1C.
What is the InChIKey of 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is CFDOWLMAPHBTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-15-5-3-6-17(16(15)2)23-20(29)13-27-9-11-28(12-10-27)14-21(30)24-18-7-4-8-19-22(18)26-31-25-19/h3-8H,9-14H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 438.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 46809920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).