[6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium

C20H19N4O4+ — CID 177056319

IUPAC[6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium
SMILESCNC(=O)C1C=CC(c2nc3cc(OCc4ccc([OH2+])cn4)ccc3o2)=CN1
InChIInChI=1S/C20H18N4O4/c1-21-19(26)16-6-2-12(9-23-16)20-24-17-8-15(5-7-18(17)28-20)27-11-13-3-4-14(25)10-22-13/h2-10,16,23,25H,11H2,1H3,(H,21,26)/p+1
InChIKeyDCAUQONYTDMTSJ-UHFFFAOYSA-O
MW379.40 g/mol
LogP1.85
Rot. Bonds5

About [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium

[6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium (PubChem CID 177056319) has the molecular formula C20H19N4O4+ and a molecular weight of 379.40 g/mol. Its IUPAC name is [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium.

Molecular Properties

Compound Name[6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium
PubChem CID177056319
Molecular FormulaC20H19N4O4+
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name[6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium
SMILESCNC(=O)C1C=CC(c2nc3cc(OCc4ccc([OH2+])cn4)ccc3o2)=CN1
InChIInChI=1S/C20H18N4O4/c1-21-19(26)16-6-2-12(9-23-16)20-24-17-8-15(5-7-18(17)28-20)27-11-13-3-4-14(25)10-22-13/h2-10,16,23,25H,11H2,1H3,(H,21,26)/p+1
InChIKeyDCAUQONYTDMTSJ-UHFFFAOYSA-O
XLogP1.85
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-[5-[(5-methyl-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridine-2-carboxamide
CID 157274002
6-[[2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazol-5-yl]oxymethyl]pyridin-3-ol
CID 118913258
5-[5-[(5-hydroxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]-1-methylpyrazin-2-one
CID 177055873
1-[3-[5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]-N-methylmethanamine
CID 118905097
2-(1-benzofuran-2-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole
CID 118905509
5-[[5-(methoxymethoxy)-2-pyridinyl]methoxy]-2-(6-methyl-3-pyridinyl)-1,3-benzoxazole
CID 166644722
2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
CID 155091413
2-[2-[2-[[6-[[2-(2-methyl-3-oxo-1,6-dihydropyridazin-6-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetic acid
CID 155090681
[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite
CID 177055158
5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole
CID 118905431
tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate
CID 155074537
5-[[5-(ethoxymethoxy)-2-pyridinyl]methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 159177911

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium?
The IUPAC name of [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium (CID 177056319) is [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium.
What is the SMILES notation for [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium?
The canonical SMILES for [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium is CNC(=O)C1C=CC(c2nc3cc(OCc4ccc([OH2+])cn4)ccc3o2)=CN1.
What is the InChIKey of [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium?
The InChIKey is DCAUQONYTDMTSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4O4/c1-21-19(26)16-6-2-12(9-23-16)20-24-17-8-15(5-7-18(17)28-20)27-11-13-3-4-14(25)10-22-13/h2-10,16,23,25H,11H2,1H3,(H,21,26)/p+1.
What are the key properties of [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium?
[6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium has a molecular weight of 379.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[2-(methylcarbamoyl)-1,2-dihydropyridin-5-yl]-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxidanium is sourced from PubChem (CID 177056319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).