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

C14H15N5O4S — CID 5298949

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1
InChIInChI=1S/C14H15N5O4S/c1-9-16-17-14(24-9)15-13(20)11-8-10(19(21)22)2-3-12(11)18-4-6-23-7-5-18/h2-3,8H,4-7H2,1H3,(H,15,17,20)
InChIKeyQCBVJLPOUQDFPZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.84
Rot. Bonds4

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

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 5298949) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID5298949
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1
InChIInChI=1S/C14H15N5O4S/c1-9-16-17-14(24-9)15-13(20)11-8-10(19(21)22)2-3-12(11)18-4-6-23-7-5-18/h2-3,8H,4-7H2,1H3,(H,15,17,20)
InChIKeyQCBVJLPOUQDFPZ-UHFFFAOYSA-N
XLogP1.84
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408940
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CID 5298951
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 16959511
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 33302034
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 16550213
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991509
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (CID 5298949) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is Cc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is QCBVJLPOUQDFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-9-16-17-14(24-9)15-13(20)11-8-10(19(21)22)2-3-12(11)18-4-6-23-7-5-18/h2-3,8H,4-7H2,1H3,(H,15,17,20).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 349.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 5298949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).