N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide

C19H18F2N4O3S — CID 41348680

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
SMILESCN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C19H18F2N4O3S/c1-23(2)8-3-9-24(18(26)12-4-6-14(7-5-12)25(27)28)19-22-17-15(21)10-13(20)11-16(17)29-19/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyZDSSOXPMIYBPDC-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.08
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide (PubChem CID 41348680) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
PubChem CID41348680
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
SMILESCN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C19H18F2N4O3S/c1-23(2)8-3-9-24(18(26)12-4-6-14(7-5-12)25(27)28)19-22-17-15(21)10-13(20)11-16(17)29-19/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyZDSSOXPMIYBPDC-UHFFFAOYSA-N
XLogP4.08
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.08
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)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide 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-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 7512959
4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348682
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44931498
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-difluorobenzamide
CID 43960489
4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964407
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 16808525
4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964408
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41056122
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 18563986
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide
CID 41348744

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide (CID 41348680) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide is CN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
The InChIKey is ZDSSOXPMIYBPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-23(2)8-3-9-24(18(26)12-4-6-14(7-5-12)25(27)28)19-22-17-15(21)10-13(20)11-16(17)29-19/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide has a molecular weight of 420.44 g/mol, XLogP of 4.08, 7 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)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide is sourced from PubChem (CID 41348680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).