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

C17H20N2O4S — CID 110619727

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C17H20N2O4S/c20-17(18-9-4-5-13-8-10-24(21,22)12-13)15-11-16(23-19-15)14-6-2-1-3-7-14/h1-3,6-7,11,13H,4-5,8-10,12H2,(H,18,20)
InChIKeyAGBXRHJSBVSSOF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.29
Rot. Bonds6

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

N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 110619727) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID110619727
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C17H20N2O4S/c20-17(18-9-4-5-13-8-10-24(21,22)12-13)15-11-16(23-19-15)14-6-2-1-3-7-14/h1-3,6-7,11,13H,4-5,8-10,12H2,(H,18,20)
InChIKeyAGBXRHJSBVSSOF-UHFFFAOYSA-N
XLogP2.29
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
N-(cyclobutylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 33379552
5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide
CID 110417159
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
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-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
N-[2-(dimethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 44602317
N-(2-cyclopropyl-2-hydroxyethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 63295331
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093732

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 110619727) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NCCCC1CCS(=O)(=O)C1)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is AGBXRHJSBVSSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-17(18-9-4-5-13-8-10-24(21,22)12-13)15-11-16(23-19-15)14-6-2-1-3-7-14/h1-3,6-7,11,13H,4-5,8-10,12H2,(H,18,20).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 110619727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).