2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

C14H12N4O4S — CID 7502508

IUPAC2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESC#CCSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H12N4O4S/c1-3-7-23-14-17-16-12(22-14)8-15-13(19)10-5-4-6-11(9(10)2)18(20)21/h1,4-6H,7-8H2,2H3,(H,15,19)
InChIKeySTJPGZJSPFPJKQ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.94
Rot. Bonds6

About 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide (PubChem CID 7502508) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
PubChem CID7502508
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESC#CCSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C14H12N4O4S/c1-3-7-23-14-17-16-12(22-14)8-15-13(19)10-5-4-6-11(9(10)2)18(20)21/h1,4-6H,7-8H2,2H3,(H,15,19)
InChIKeySTJPGZJSPFPJKQ-UHFFFAOYSA-N
XLogP1.94
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 16819505
2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502517
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
CID 46466364
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
CID 114303186
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide (CID 7502508) is 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide is C#CCSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The InChIKey is STJPGZJSPFPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-3-7-23-14-17-16-12(22-14)8-15-13(19)10-5-4-6-11(9(10)2)18(20)21/h1,4-6H,7-8H2,2H3,(H,15,19).
What are the key properties of 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide has a molecular weight of 332.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 7502508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).