4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide

C17H12N6O4S — CID 166203005

IUPAC4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])c2nsnc2c1)c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H12N6O4S/c1-9(15-19-17(27-20-15)10-5-3-2-4-6-10)18-16(24)11-7-12-14(22-28-21-12)13(8-11)23(25)26/h2-9H,1H3,(H,18,24)
InChIKeyPGDIDKDDYUGONB-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.14
Rot. Bonds5

About 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide

4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide (PubChem CID 166203005) has the molecular formula C17H12N6O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide.

Molecular Properties

Compound Name4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide
PubChem CID166203005
Molecular FormulaC17H12N6O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])c2nsnc2c1)c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H12N6O4S/c1-9(15-19-17(27-20-15)10-5-3-2-4-6-10)18-16(24)11-7-12-14(22-28-21-12)13(8-11)23(25)26/h2-9H,1H3,(H,18,24)
InChIKeyPGDIDKDDYUGONB-UHFFFAOYSA-N
XLogP3.14
TPSA136.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide
CID 167901360
2-ethyl-6-oxo-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyridine-4-carboxamide
CID 139000135
3-amino-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 119340919
2-amino-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide;hydrochloride
CID 119340920
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
5-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 133363978
3-amino-2-methyl-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide;hydrochloride
CID 120502036
3-[methyl-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 122006749
2-(2-aminoethyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 120637740
N-[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]pyridine-4-carboxamide
CID 96559354
1-[5-(3-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]ethylurea
CID 167970004
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide?
The IUPAC name of 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide (CID 166203005) is 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide.
What is the SMILES notation for 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide?
The canonical SMILES for 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide is CC(NC(=O)c1cc([N+](=O)[O-])c2nsnc2c1)c1noc(-c2ccccc2)n1.
What is the InChIKey of 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide?
The InChIKey is PGDIDKDDYUGONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O4S/c1-9(15-19-17(27-20-15)10-5-3-2-4-6-10)18-16(24)11-7-12-14(22-28-21-12)13(8-11)23(25)26/h2-9H,1H3,(H,18,24).
What are the key properties of 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide?
4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2,1,3-benzothiadiazole-6-carboxamide is sourced from PubChem (CID 166203005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).