N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide

C18H17N5O3 — CID 154933062

IUPACN-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide
SMILES[N-]=[N+]=NCC1CC(NC(=O)c2cc(-c3cccc(C#CCO)c3)no2)C1
InChIInChI=1S/C18H17N5O3/c19-23-20-11-13-8-15(9-13)21-18(25)17-10-16(22-26-17)14-5-1-3-12(7-14)4-2-6-24/h1,3,5,7,10,13,15,24H,6,8-9,11H2,(H,21,25)
InChIKeyVHPCFSMSBFDYSF-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.50
Rot. Bonds5

About N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide

N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 154933062) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID154933062
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide
SMILES[N-]=[N+]=NCC1CC(NC(=O)c2cc(-c3cccc(C#CCO)c3)no2)C1
InChIInChI=1S/C18H17N5O3/c19-23-20-11-13-8-15(9-13)21-18(25)17-10-16(22-26-17)14-5-1-3-12(7-14)4-2-6-24/h1,3,5,7,10,13,15,24H,6,8-9,11H2,(H,21,25)
InChIKeyVHPCFSMSBFDYSF-UHFFFAOYSA-N
XLogP2.50
TPSA124.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide (CID 154933062) is N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide is [N-]=[N+]=NCC1CC(NC(=O)c2cc(-c3cccc(C#CCO)c3)no2)C1.
What is the InChIKey of N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is VHPCFSMSBFDYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-23-20-11-13-8-15(9-13)21-18(25)17-10-16(22-26-17)14-5-1-3-12(7-14)4-2-6-24/h1,3,5,7,10,13,15,24H,6,8-9,11H2,(H,21,25).
What are the key properties of N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide?
N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azidomethyl)cyclobutyl]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 154933062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).