N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide

C25H23FN2O4S — CID 57378964

IUPACN-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCc1cc(C)c2oc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C25H23FN2O4S/c1-15-12-16(2)23-22(13-15)27-25(32-23)28-24(29)21(14-17-4-8-19(26)9-5-17)18-6-10-20(11-7-18)33(3,30)31/h4-13,21H,14H2,1-3H3,(H,27,28,29)
InChIKeyLNIGJJXQXSEPEG-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.95
Rot. Bonds6

About N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide

N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 57378964) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide
PubChem CID57378964
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC NameN-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide
SMILESCc1cc(C)c2oc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C25H23FN2O4S/c1-15-12-16(2)23-22(13-15)27-25(32-23)28-24(29)21(14-17-4-8-19(26)9-5-17)18-6-10-20(11-7-18)33(3,30)31/h4-13,21H,14H2,1-3H3,(H,27,28,29)
InChIKeyLNIGJJXQXSEPEG-UHFFFAOYSA-N
XLogP4.95
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide (CID 57378964) is N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide is Cc1cc(C)c2oc(NC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)nc2c1.
What is the InChIKey of N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is LNIGJJXQXSEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-15-12-16(2)23-22(13-15)27-25(32-23)28-24(29)21(14-17-4-8-19(26)9-5-17)18-6-10-20(11-7-18)33(3,30)31/h4-13,21H,14H2,1-3H3,(H,27,28,29).
What are the key properties of N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide?
N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 466.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 57378964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).