4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide

C20H14N4O4 — CID 1497027

IUPAC4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O4/c1-12-4-5-13(9-17(12)24(26)27)19(25)22-15-6-7-18-16(10-15)23-20(28-18)14-3-2-8-21-11-14/h2-11H,1H3,(H,22,25)
InChIKeyGXDBWMLEJWVQPE-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.36
Rot. Bonds4

About 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide

4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide (PubChem CID 1497027) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
PubChem CID1497027
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N4O4/c1-12-4-5-13(9-17(12)24(26)27)19(25)22-15-6-7-18-16(10-15)23-20(28-18)14-3-2-8-21-11-14/h2-11H,1H3,(H,22,25)
InChIKeyGXDBWMLEJWVQPE-UHFFFAOYSA-N
XLogP4.36
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide (CID 1497027) is 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide is Cc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide?
The InChIKey is GXDBWMLEJWVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-12-4-5-13(9-17(12)24(26)27)19(25)22-15-6-7-18-16(10-15)23-20(28-18)14-3-2-8-21-11-14/h2-11H,1H3,(H,22,25).
What are the key properties of 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide?
4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide has a molecular weight of 374.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 1497027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).