2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide

C17H21N5O4S2 — CID 29128175

IUPAC2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
SMILESO=C(NC1CCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C17H21N5O4S2/c23-16(18-12-4-1-2-5-12)17(24)21-8-10-22(11-9-21)28(25,26)14-7-3-6-13-15(14)20-27-19-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,18,23)
InChIKeyZKLAIMOMNJNFAS-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide (PubChem CID 29128175) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
PubChem CID29128175
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
SMILESO=C(NC1CCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C17H21N5O4S2/c23-16(18-12-4-1-2-5-12)17(24)21-8-10-22(11-9-21)28(25,26)14-7-3-6-13-15(14)20-27-19-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,18,23)
InChIKeyZKLAIMOMNJNFAS-UHFFFAOYSA-N
XLogP0.58
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-cyclohexylacetamide
CID 3240464
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 42649250
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide (CID 29128175) is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide is O=C(NC1CCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide?
The InChIKey is ZKLAIMOMNJNFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c23-16(18-12-4-1-2-5-12)17(24)21-8-10-22(11-9-21)28(25,26)14-7-3-6-13-15(14)20-27-19-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,18,23).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide?
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide has a molecular weight of 423.52 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide is sourced from PubChem (CID 29128175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).