N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide

C23H18FN3O3S — CID 55551532

IUPACN-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)c2ccccc2CSc2nc3ccccc3o2)c1
InChIInChI=1S/C23H18FN3O3S/c1-14(28)25-16-10-11-18(24)20(12-16)26-22(29)17-7-3-2-6-15(17)13-31-23-27-19-8-4-5-9-21(19)30-23/h2-12H,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyWKGGJIZSTLXHOM-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.47
Rot. Bonds6

About N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide

N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide (PubChem CID 55551532) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
PubChem CID55551532
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC NameN-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)c2ccccc2CSc2nc3ccccc3o2)c1
InChIInChI=1S/C23H18FN3O3S/c1-14(28)25-16-10-11-18(24)20(12-16)26-22(29)17-7-3-2-6-15(17)13-31-23-27-19-8-4-5-9-21(19)30-23/h2-12H,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyWKGGJIZSTLXHOM-UHFFFAOYSA-N
XLogP5.47
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
CID 26239801
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 41122351
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553747
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide (CID 55551532) is N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide is CC(=O)Nc1ccc(F)c(NC(=O)c2ccccc2CSc2nc3ccccc3o2)c1.
What is the InChIKey of N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is WKGGJIZSTLXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-14(28)25-16-10-11-18(24)20(12-16)26-22(29)17-7-3-2-6-15(17)13-31-23-27-19-8-4-5-9-21(19)30-23/h2-12H,13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 435.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55551532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).