N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide

C20H12F2N4O3S — CID 41056122

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H12F2N4O3S/c21-13-9-16(22)18-17(10-13)30-20(24-18)25(11-14-3-1-2-8-23-14)19(27)12-4-6-15(7-5-12)26(28)29/h1-10H,11H2
InChIKeyLLVPVVBMLBMHPG-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.72
Rot. Bonds5

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056122) has the molecular formula C20H12F2N4O3S and a molecular weight of 426.40 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41056122
Molecular FormulaC20H12F2N4O3S
Molecular Weight426.40 g/mol
Exact Mass426.06
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H12F2N4O3S/c21-13-9-16(22)18-17(10-13)30-20(24-18)25(11-14-3-1-2-8-23-14)19(27)12-4-6-15(7-5-12)26(28)29/h1-10H,11H2
InChIKeyLLVPVVBMLBMHPG-UHFFFAOYSA-N
XLogP4.72
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide 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

4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166
4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988049
4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988065
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056142
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 41348680
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055571
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41047474
ethyl 4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43988055
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986910
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 8670812
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 41056122) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is LLVPVVBMLBMHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O3S/c21-13-9-16(22)18-17(10-13)30-20(24-18)25(11-14-3-1-2-8-23-14)19(27)12-4-6-15(7-5-12)26(28)29/h1-10H,11H2.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 426.40 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).