N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H20N4O4S — CID 17110417

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4S/c29-23(17-7-10-20(21(15-17)28(30)31)27-11-13-32-14-12-27)25-18-8-5-16(6-9-18)24-26-19-3-1-2-4-22(19)33-24/h1-10,15H,11-14H2,(H,25,29)
InChIKeyOMPBXRSTKFXGLN-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.96
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17110417) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17110417
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4S/c29-23(17-7-10-20(21(15-17)28(30)31)27-11-13-32-14-12-27)25-18-8-5-16(6-9-18)24-26-19-3-1-2-4-22(19)33-24/h1-10,15H,11-14H2,(H,25,29)
InChIKeyOMPBXRSTKFXGLN-UHFFFAOYSA-N
XLogP4.96
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
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-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 3631036
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 137066790
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 54858330
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111540
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314780
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108747866
4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 2969309
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 3922423

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17110417) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is OMPBXRSTKFXGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c29-23(17-7-10-20(21(15-17)28(30)31)27-11-13-32-14-12-27)25-18-8-5-16(6-9-18)24-26-19-3-1-2-4-22(19)33-24/h1-10,15H,11-14H2,(H,25,29).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 460.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17110417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).