N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide

C13H14ClN3O2 — CID 118906505

IUPACN-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCNCl)c1cc(-c2ccccc2)on1
InChIInChI=1S/C13H14ClN3O2/c14-16-8-4-7-15-13(18)11-9-12(19-17-11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2,(H,15,18)
InChIKeyJMLGCRUDJVRAQD-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.20
Rot. Bonds6

About N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 118906505) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID118906505
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCNCl)c1cc(-c2ccccc2)on1
InChIInChI=1S/C13H14ClN3O2/c14-16-8-4-7-15-13(18)11-9-12(19-17-11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2,(H,15,18)
InChIKeyJMLGCRUDJVRAQD-UHFFFAOYSA-N
XLogP2.20
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-N-[3-[(4-phenylpyridine-2-carbonyl)amino]propyl]-1,2-oxazole-3-carboxamide
CID 118877021
5-phenyl-N-[3-(pyridine-3-carbonylamino)propyl]-1,2-oxazole-3-carboxamide
CID 118877101
N-[2-(dimethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 44602317
2-methylpropyl N-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propyl]carbamate
CID 131991833
N-[3-(3-fluorophenyl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 91954603
N-[2-(4-hydroxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 24738150
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
N-(3-indazol-1-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 121367715
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 70777871
ethane;methane;N-[3-[(5-methyl-1H-pyrazol-3-yl)sulfinylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 144922099
N-(2-hydroxypropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43418328
5-phenyl-N-(2-pyridin-3-ylethyl)-1,2-oxazole-3-carboxamide
CID 24738148

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 118906505) is N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NCCCNCl)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is JMLGCRUDJVRAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-16-8-4-7-15-13(18)11-9-12(19-17-11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2,(H,15,18).
What are the key properties of N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 279.73 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118906505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).