N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

C19H18FN5O5S — CID 41347642

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H18FN5O5S/c1-22(2)7-4-8-23(19-21-17-15(20)5-3-6-16(17)31-19)18(26)12-9-13(24(27)28)11-14(10-12)25(29)30/h3,5-6,9-11H,4,7-8H2,1-2H3
InChIKeyRZFXGBWDIRJCCO-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.85
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 41347642) has the molecular formula C19H18FN5O5S and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID41347642
Molecular FormulaC19H18FN5O5S
Molecular Weight447.45 g/mol
Exact Mass447.10
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H18FN5O5S/c1-22(2)7-4-8-23(19-21-17-15(20)5-3-6-16(17)31-19)18(26)12-9-13(24(27)28)11-14(10-12)25(29)30/h3,5-6,9-11H,4,7-8H2,1-2H3
InChIKeyRZFXGBWDIRJCCO-UHFFFAOYSA-N
XLogP3.85
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
CID 41347706
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)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462589
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18564020
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7208871
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (CID 41347642) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is RZFXGBWDIRJCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O5S/c1-22(2)7-4-8-23(19-21-17-15(20)5-3-6-16(17)31-19)18(26)12-9-13(24(27)28)11-14(10-12)25(29)30/h3,5-6,9-11H,4,7-8H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 447.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 41347642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).