5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine

C16H15FN4O — CID 174371179

IUPAC5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine
SMILESC=C/C=C\c1oc(Nc2nc3cc(F)ccc3n2C)nc1C
InChIInChI=1S/C16H15FN4O/c1-4-5-6-14-10(2)18-16(22-14)20-15-19-12-9-11(17)7-8-13(12)21(15)3/h4-9H,1H2,2-3H3,(H,18,19,20)/b6-5-
InChIKeyQJMVARTZKXXAJT-WAYWQWQTSA-N
MW298.32 g/mol
LogP3.95
Rot. Bonds4

About 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine

5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine (PubChem CID 174371179) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine
PubChem CID174371179
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine
SMILESC=C/C=C\c1oc(Nc2nc3cc(F)ccc3n2C)nc1C
InChIInChI=1S/C16H15FN4O/c1-4-5-6-14-10(2)18-16(22-14)20-15-19-12-9-11(17)7-8-13(12)21(15)3/h4-9H,1H2,2-3H3,(H,18,19,20)/b6-5-
InChIKeyQJMVARTZKXXAJT-WAYWQWQTSA-N
XLogP3.95
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine (CID 174371179) is 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine is C=C/C=C\c1oc(Nc2nc3cc(F)ccc3n2C)nc1C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine?
The InChIKey is QJMVARTZKXXAJT-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-4-5-6-14-10(2)18-16(22-14)20-15-19-12-9-11(17)7-8-13(12)21(15)3/h4-9H,1H2,2-3H3,(H,18,19,20)/b6-5-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine?
5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine has a molecular weight of 298.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-N-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-1,3-oxazol-2-amine is sourced from PubChem (CID 174371179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).