2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide

C20H13N5O6 — CID 4184801

IUPAC2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H13N5O6/c1-11-15(9-14(24(27)28)10-16(11)25(29)30)19(26)22-13-6-4-12(5-7-13)20-23-18-17(31-20)3-2-8-21-18/h2-10H,1H3,(H,22,26)
InChIKeyPPQQERODFJPWKY-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.27
Rot. Bonds5

About 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide

2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (PubChem CID 4184801) has the molecular formula C20H13N5O6 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
PubChem CID4184801
Molecular FormulaC20H13N5O6
Molecular Weight419.35 g/mol
Exact Mass419.09
IUPAC Name2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H13N5O6/c1-11-15(9-14(24(27)28)10-16(11)25(29)30)19(26)22-13-6-4-12(5-7-13)20-23-18-17(31-20)3-2-8-21-18/h2-10H,1H3,(H,22,26)
InChIKeyPPQQERODFJPWKY-UHFFFAOYSA-N
XLogP4.27
TPSA154.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]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

4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2905162
5-(2-methoxy-4-nitrophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 18531150
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-nitrobenzamide
CID 1257559
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide
CID 3799118
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
4-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 4599218
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-nitrobenzamide
CID 1363778
4-methoxy-3-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1332228
3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The IUPAC name of 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (CID 4184801) is 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is Cc1c(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The InChIKey is PPQQERODFJPWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O6/c1-11-15(9-14(24(27)28)10-16(11)25(29)30)19(26)22-13-6-4-12(5-7-13)20-23-18-17(31-20)3-2-8-21-18/h2-10H,1H3,(H,22,26).
What are the key properties of 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide has a molecular weight of 419.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 4184801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).