2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H15N5O3S — CID 24790966

IUPAC2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15N5O3S/c23-17(12-1-6-15-16(11-12)19-26-18-15)21-9-7-20(8-10-21)13-2-4-14(5-3-13)22(24)25/h1-6,11H,7-10H2
InChIKeyIYNIRWDQHUXROA-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.56
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 24790966) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID24790966
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15N5O3S/c23-17(12-1-6-15-16(11-12)19-26-18-15)21-9-7-20(8-10-21)13-2-4-14(5-3-13)22(24)25/h1-6,11H,7-10H2
InChIKeyIYNIRWDQHUXROA-UHFFFAOYSA-N
XLogP2.56
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 24790966) is 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc2nsnc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is IYNIRWDQHUXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c23-17(12-1-6-15-16(11-12)19-26-18-15)21-9-7-20(8-10-21)13-2-4-14(5-3-13)22(24)25/h1-6,11H,7-10H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 369.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24790966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).