2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide

C22H17FN2O2S — CID 26239801

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
SMILESCc1cc(F)ccc1NC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C22H17FN2O2S/c1-14-12-16(23)10-11-18(14)24-21(26)17-7-3-2-6-15(17)13-28-22-25-19-8-4-5-9-20(19)27-22/h2-12H,13H2,1H3,(H,24,26)
InChIKeyZEOZBYINXPTNRW-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.82
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide (PubChem CID 26239801) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
PubChem CID26239801
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
SMILESCc1cc(F)ccc1NC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C22H17FN2O2S/c1-14-12-16(23)10-11-18(14)24-21(26)17-7-3-2-6-15(17)13-28-22-25-19-8-4-5-9-20(19)27-22/h2-12H,13H2,1H3,(H,24,26)
InChIKeyZEOZBYINXPTNRW-UHFFFAOYSA-N
XLogP5.82
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2,5-dimethylphenyl)benzamide
CID 26909354
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086
1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide (CID 26239801) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide is Cc1cc(F)ccc1NC(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide?
The InChIKey is ZEOZBYINXPTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-14-12-16(23)10-11-18(14)24-21(26)17-7-3-2-6-15(17)13-28-22-25-19-8-4-5-9-20(19)27-22/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide has a molecular weight of 392.46 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide is sourced from PubChem (CID 26239801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).