4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

C22H18FN3O4S — CID 24515711

IUPAC4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESCC(=O)N1CC(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)Oc2ccccc21
InChIInChI=1S/C22H18FN3O4S/c1-13(27)26-12-18(30-17-5-3-2-4-16(17)26)21(28)24-25-22(29)20-11-10-19(31-20)14-6-8-15(23)9-7-14/h2-11,18H,12H2,1H3,(H,24,28)(H,25,29)
InChIKeyARBVXYYFYDYTHP-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.13
Rot. Bonds3

About 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (PubChem CID 24515711) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
PubChem CID24515711
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESCC(=O)N1CC(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)Oc2ccccc21
InChIInChI=1S/C22H18FN3O4S/c1-13(27)26-12-18(30-17-5-3-2-4-16(17)26)21(28)24-25-22(29)20-11-10-19(31-20)14-6-8-15(23)9-7-14/h2-11,18H,12H2,1H3,(H,24,28)(H,25,29)
InChIKeyARBVXYYFYDYTHP-UHFFFAOYSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The IUPAC name of 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (CID 24515711) is 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The canonical SMILES for 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is CC(=O)N1CC(C(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The InChIKey is ARBVXYYFYDYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-13(27)26-12-18(30-17-5-3-2-4-16(17)26)21(28)24-25-22(29)20-11-10-19(31-20)14-6-8-15(23)9-7-14/h2-11,18H,12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide has a molecular weight of 439.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is sourced from PubChem (CID 24515711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).