N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C21H19N7O4S — CID 17111540

IUPACN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12
InChIInChI=1S/C21H19N7O4S/c1-13-23-24-21-27(13)25-20(33-21)14-2-5-16(6-3-14)22-19(29)15-4-7-17(18(12-15)28(30)31)26-8-10-32-11-9-26/h2-7,12H,8-11H2,1H3,(H,22,29)
InChIKeyFQCAFCGMWNNUNV-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.16
Rot. Bonds5

About N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17111540) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17111540
Molecular FormulaC21H19N7O4S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC NameN-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12
InChIInChI=1S/C21H19N7O4S/c1-13-23-24-21-27(13)25-20(33-21)14-2-5-16(6-3-14)22-19(29)15-4-7-17(18(12-15)28(30)31)26-8-10-32-11-9-26/h2-7,12H,8-11H2,1H3,(H,22,29)
InChIKeyFQCAFCGMWNNUNV-UHFFFAOYSA-N
XLogP3.16
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314896
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314895
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3942625
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118272

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of 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) is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12.
What is the InChIKey of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is FQCAFCGMWNNUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c1-13-23-24-21-27(13)25-20(33-21)14-2-5-16(6-3-14)22-19(29)15-4-7-17(18(12-15)28(30)31)26-8-10-32-11-9-26/h2-7,12H,8-11H2,1H3,(H,22,29).
What are the key properties of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 465.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17111540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).