2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

C22H17FN2O2S — CID 9490452

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccccc3SCc3ccccc3F)ccc2o1
InChIInChI=1S/C22H17FN2O2S/c1-14-24-19-12-16(10-11-20(19)27-14)25-22(26)17-7-3-5-9-21(17)28-13-15-6-2-4-8-18(15)23/h2-12H,13H2,1H3,(H,25,26)
InChIKeyHUFZYWYRJSVXPF-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.82
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (PubChem CID 9490452) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
PubChem CID9490452
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccccc3SCc3ccccc3F)ccc2o1
InChIInChI=1S/C22H17FN2O2S/c1-14-24-19-12-16(10-11-20(19)27-14)25-22(26)17-7-3-5-9-21(17)28-13-15-6-2-4-8-18(15)23/h2-12H,13H2,1H3,(H,25,26)
InChIKeyHUFZYWYRJSVXPF-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 43020280
N-(2-methyl-1,3-benzoxazol-5-yl)-2-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]benzamide
CID 9490441
4-chloro-2-fluoro-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 25474421
2-[(S)-ethylsulfinyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 11944536
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
N-[1-(2-fluorophenyl)propan-2-yl]-2-methyl-1,3-benzoxazol-5-amine
CID 114828353
N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenoxybenzamide
CID 30035454
2,5-dimethyl-N-(2-methyl-1,3-benzoxazol-5-yl)furan-3-carboxamide
CID 26662736
2-fluoro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 718625
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (CID 9490452) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is Cc1nc2cc(NC(=O)c3ccccc3SCc3ccccc3F)ccc2o1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The InChIKey is HUFZYWYRJSVXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-14-24-19-12-16(10-11-20(19)27-14)25-22(26)17-7-3-5-9-21(17)28-13-15-6-2-4-8-18(15)23/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)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-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 9490452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).