N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

C21H21FN4O4S — CID 18581786

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C21H21FN4O4S/c22-16-4-7-18-19(14-16)31-21(23-18)25(9-1-8-24-10-12-30-13-11-24)20(27)15-2-5-17(6-3-15)26(28)29/h2-7,14H,1,8-13H2
InChIKeyBEVJTMAGAURUQU-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.71
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (PubChem CID 18581786) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
PubChem CID18581786
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C21H21FN4O4S/c22-16-4-7-18-19(14-16)31-21(23-18)25(9-1-8-24-10-12-30-13-11-24)20(27)15-2-5-17(6-3-15)26(28)29/h2-7,14H,1,8-13H2
InChIKeyBEVJTMAGAURUQU-UHFFFAOYSA-N
XLogP3.71
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071679
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935782
4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999090
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071589
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29071519
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 18581591
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999099
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 29071236
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 25284148
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935685

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (CID 18581786) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The InChIKey is BEVJTMAGAURUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c22-16-4-7-18-19(14-16)31-21(23-18)25(9-1-8-24-10-12-30-13-11-24)20(27)15-2-5-17(6-3-15)26(28)29/h2-7,14H,1,8-13H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide has a molecular weight of 444.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 18581786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).