5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide

C19H16FN3O4 — CID 71694728

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(NCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c1-11-17(18(24)22-14-5-3-13(20)4-6-14)19(27-23-11)21-9-12-2-7-15-16(8-12)26-10-25-15/h2-8,21H,9-10H2,1H3,(H,22,24)
InChIKeyFCEIFKMLXVGZJV-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.72
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide

5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71694728) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID71694728
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(NCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c1-11-17(18(24)22-14-5-3-13(20)4-6-14)19(27-23-11)21-9-12-2-7-15-16(8-12)26-10-25-15/h2-8,21H,9-10H2,1H3,(H,22,24)
InChIKeyFCEIFKMLXVGZJV-UHFFFAOYSA-N
XLogP3.72
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189807
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897737
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109190687
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46096840
N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 59786825
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109190697
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]furan-2-carboxamide
CID 112982779

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide (CID 71694728) is 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide is Cc1noc(NCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FCEIFKMLXVGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-11-17(18(24)22-14-5-3-13(20)4-6-14)19(27-23-11)21-9-12-2-7-15-16(8-12)26-10-25-15/h2-8,21H,9-10H2,1H3,(H,22,24).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide?
5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).