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

C20H21N5O4 — CID 135471279

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cccc[n+]3[O-])cc2)no1
InChIInChI=1S/C20H21N5O4/c1-20(2,3)16-12-17(24-29-16)23-19(27)22-14-9-7-13(8-10-14)21-18(26)15-6-4-5-11-25(15)28/h4-12H,1-3H3,(H,21,26)(H2,22,23,24,27)
InChIKeyYKFLKKGSFABCAW-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.50
Rot. Bonds4

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

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 135471279) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID135471279
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cccc[n+]3[O-])cc2)no1
InChIInChI=1S/C20H21N5O4/c1-20(2,3)16-12-17(24-29-16)23-19(27)22-14-9-7-13(8-10-14)21-18(26)15-6-4-5-11-25(15)28/h4-12H,1-3H3,(H,21,26)(H2,22,23,24,27)
InChIKeyYKFLKKGSFABCAW-UHFFFAOYSA-N
XLogP3.50
TPSA123.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 135471279) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cccc[n+]3[O-])cc2)no1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is YKFLKKGSFABCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-20(2,3)16-12-17(24-29-16)23-19(27)22-14-9-7-13(8-10-14)21-18(26)15-6-4-5-11-25(15)28/h4-12H,1-3H3,(H,21,26)(H2,22,23,24,27).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).