3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide

C17H22FN3O4 — CID 135117414

IUPAC3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
SMILESCOc1cc(-c2onc(N(C)C)c2C(=O)NCCCCO)ccc1F
InChIInChI=1S/C17H22FN3O4/c1-21(2)16-14(17(23)19-8-4-5-9-22)15(25-20-16)11-6-7-12(18)13(10-11)24-3/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,19,23)
InChIKeyPCOAOXGYKQZRCR-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.06
Rot. Bonds8

About 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide

3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide (PubChem CID 135117414) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
PubChem CID135117414
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
SMILESCOc1cc(-c2onc(N(C)C)c2C(=O)NCCCCO)ccc1F
InChIInChI=1S/C17H22FN3O4/c1-21(2)16-14(17(23)19-8-4-5-9-22)15(25-20-16)11-6-7-12(18)13(10-11)24-3/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,19,23)
InChIKeyPCOAOXGYKQZRCR-UHFFFAOYSA-N
XLogP2.06
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-[3-(dimethylamino)-3-oxopropyl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135090287
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(3-methoxybutyl)-1,2-oxazole-4-carboxamide
CID 135107775
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[2-(hydroxymethyl)-3-methylbutyl]-1,2-oxazole-4-carboxamide
CID 135097193
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[2-(triazol-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 135091896
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 135097903
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
3-(dimethylamino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135116547
3-(dimethylamino)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135113795
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135088759
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide
CID 135107726
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(morpholin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 135097884
3-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135093405

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide (CID 135117414) is 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide is COc1cc(-c2onc(N(C)C)c2C(=O)NCCCCO)ccc1F.
What is the InChIKey of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide?
The InChIKey is PCOAOXGYKQZRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-21(2)16-14(17(23)19-8-4-5-9-22)15(25-20-16)11-6-7-12(18)13(10-11)24-3/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,19,23).
What are the key properties of 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide?
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135117414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).