N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide

C20H20N6O5 — CID 11316202

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccn3)cc2)no1
InChIInChI=1S/C20H20N6O5/c1-20(2,3)16-11-17(25-31-16)24-19(28)23-13-6-4-12(5-7-13)22-18(27)15-10-14(26(29)30)8-9-21-15/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,28)
InChIKeyOCYPGHUZVOGNNB-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.17
Rot. Bonds5

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide (PubChem CID 11316202) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide
PubChem CID11316202
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccn3)cc2)no1
InChIInChI=1S/C20H20N6O5/c1-20(2,3)16-11-17(25-31-16)24-19(28)23-13-6-4-12(5-7-13)22-18(27)15-10-14(26(29)30)8-9-21-15/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,28)
InChIKeyOCYPGHUZVOGNNB-UHFFFAOYSA-N
XLogP4.17
TPSA152.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.17
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide (CID 11316202) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccn3)cc2)no1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide?
The InChIKey is OCYPGHUZVOGNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-20(2,3)16-11-17(25-31-16)24-19(28)23-13-6-4-12(5-7-13)22-18(27)15-10-14(26(29)30)8-9-21-15/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,28).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-nitropyridine-2-carboxamide is sourced from PubChem (CID 11316202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).