N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

C19H18N4O4S — CID 7408940

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)nc12
InChIInChI=1S/C19H18N4O4S/c1-12-3-2-4-16-17(12)20-19(28-16)21-18(24)14-11-13(23(25)26)5-6-15(14)22-7-9-27-10-8-22/h2-6,11H,7-10H2,1H3,(H,20,21,24)
InChIKeyRXLOZBKMXYZQRP-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.60
Rot. Bonds4

About N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 7408940) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID7408940
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)nc12
InChIInChI=1S/C19H18N4O4S/c1-12-3-2-4-16-17(12)20-19(28-16)21-18(24)14-11-13(23(25)26)5-6-15(14)22-7-9-27-10-8-22/h2-6,11H,7-10H2,1H3,(H,20,21,24)
InChIKeyRXLOZBKMXYZQRP-UHFFFAOYSA-N
XLogP3.60
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 16959511
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 16550213
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 33302034
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (CID 7408940) is N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is Cc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is RXLOZBKMXYZQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-3-2-4-16-17(12)20-19(28-16)21-18(24)14-11-13(23(25)26)5-6-15(14)22-7-9-27-10-8-22/h2-6,11H,7-10H2,1H3,(H,20,21,24).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 398.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 7408940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).