3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide

C22H17FN4O3 — CID 70696941

IUPAC3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3cccc(CC(=O)Nc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H17FN4O3/c23-14-5-2-7-16(12-14)25-19(28)11-13-4-1-6-15(10-13)26-22(29)17-8-3-9-18-20(17)21(24)27-30-18/h1-10,12H,11H2,(H2,24,27)(H,25,28)(H,26,29)
InChIKeyHMILTXGBKHOTFE-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.98
Rot. Bonds5

About 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 70696941) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID70696941
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3cccc(CC(=O)Nc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H17FN4O3/c23-14-5-2-7-16(12-14)25-19(28)11-13-4-1-6-15(10-13)26-22(29)17-8-3-9-18-20(17)21(24)27-30-18/h1-10,12H,11H2,(H2,24,27)(H,25,28)(H,26,29)
InChIKeyHMILTXGBKHOTFE-UHFFFAOYSA-N
XLogP3.98
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176103
3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176101
3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25175649
2-[3-[2-(2-aminoanilino)-2-oxoethyl]phenyl]-N-(3-fluorophenyl)acetamide
CID 71483949
N-(3-amino-4-ethylphenyl)-2-(3-fluorophenyl)acetamide
CID 43550262
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788
N-(3-fluorophenyl)-2-oxo-1,3-benzodioxole-4-carboxamide
CID 56970493
4-amino-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 81235930
N-(3-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16606648
3-amino-N-(3-fluorophenyl)pyridine-4-carboxamide
CID 23633068
2-(1-benzofuran-3-yl)-N-(3-fluorophenyl)acetamide
CID 110862760
N-[6-(3-fluoroanilino)pyridazin-3-yl]-2-(3-methylphenyl)acetamide
CID 113049983

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide (CID 70696941) is 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide is Nc1noc2cccc(C(=O)Nc3cccc(CC(=O)Nc4cccc(F)c4)c3)c12.
What is the InChIKey of 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is HMILTXGBKHOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-14-5-2-7-16(12-14)25-19(28)11-13-4-1-6-15(10-13)26-22(29)17-8-3-9-18-20(17)21(24)27-30-18/h1-10,12H,11H2,(H2,24,27)(H,25,28)(H,26,29).
What are the key properties of 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 70696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).