ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate

C17H16N4O5 — CID 112525915

IUPACethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate
SMILESCCOC(=O)NCc1cc(C(=O)n2c(=O)oc3ccc(N)cc32)ccn1
InChIInChI=1S/C17H16N4O5/c1-2-25-16(23)20-9-12-7-10(5-6-19-12)15(22)21-13-8-11(18)3-4-14(13)26-17(21)24/h3-8H,2,9,18H2,1H3,(H,20,23)
InChIKeyCMZYTKUWYHHTJL-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.51
Rot. Bonds4

About ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate

ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate (PubChem CID 112525915) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate
PubChem CID112525915
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Nameethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate
SMILESCCOC(=O)NCc1cc(C(=O)n2c(=O)oc3ccc(N)cc32)ccn1
InChIInChI=1S/C17H16N4O5/c1-2-25-16(23)20-9-12-7-10(5-6-19-12)15(22)21-13-8-11(18)3-4-14(13)26-17(21)24/h3-8H,2,9,18H2,1H3,(H,20,23)
InChIKeyCMZYTKUWYHHTJL-UHFFFAOYSA-N
XLogP1.51
TPSA129.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate (CID 112525915) is ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate is CCOC(=O)NCc1cc(C(=O)n2c(=O)oc3ccc(N)cc32)ccn1.
What is the InChIKey of ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is CMZYTKUWYHHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-2-25-16(23)20-9-12-7-10(5-6-19-12)15(22)21-13-8-11(18)3-4-14(13)26-17(21)24/h3-8H,2,9,18H2,1H3,(H,20,23).
What are the key properties of ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate?
ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 356.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(5-amino-2-oxo-1,3-benzoxazole-3-carbonyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 112525915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).