5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

C17H16ClN3O4 — CID 167794774

IUPAC5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESC=CC(=O)N1CC(O)(CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)C1
InChIInChI=1S/C17H16ClN3O4/c1-2-15(22)21-9-17(24,10-21)8-19-16(23)13-7-14(25-20-13)11-3-5-12(18)6-4-11/h2-7,24H,1,8-10H2,(H,19,23)
InChIKeyILUMDPVONFZEBZ-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.48
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 167794774) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID167794774
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESC=CC(=O)N1CC(O)(CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)C1
InChIInChI=1S/C17H16ClN3O4/c1-2-15(22)21-9-17(24,10-21)8-19-16(23)13-7-14(25-20-13)11-3-5-12(18)6-4-11/h2-7,24H,1,8-10H2,(H,19,23)
InChIKeyILUMDPVONFZEBZ-UHFFFAOYSA-N
XLogP1.48
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide (CID 167794774) is 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide is C=CC(=O)N1CC(O)(CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)C1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ILUMDPVONFZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-2-15(22)21-9-17(24,10-21)8-19-16(23)13-7-14(25-20-13)11-3-5-12(18)6-4-11/h2-7,24H,1,8-10H2,(H,19,23).
What are the key properties of 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide?
5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 361.79 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167794774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).