4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide

C25H23N3O4S — CID 20916937

IUPAC4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1
InChIInChI=1S/C25H23N3O4S/c1-17-5-11-22(12-6-17)33(30,31)16-23-18(2)32-25(28-23)21-9-7-20(8-10-21)24(29)27-15-19-4-3-13-26-14-19/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyDLFCEZOMHBPDGI-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.26
Rot. Bonds7

About 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide

4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 20916937) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID20916937
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1
InChIInChI=1S/C25H23N3O4S/c1-17-5-11-22(12-6-17)33(30,31)16-23-18(2)32-25(28-23)21-9-7-20(8-10-21)24(29)27-15-19-4-3-13-26-14-19/h3-14H,15-16H2,1-2H3,(H,27,29)
InChIKeyDLFCEZOMHBPDGI-UHFFFAOYSA-N
XLogP4.26
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

alpha-Ketooxazole, 5ll
CID 16735550
alpha-Ketooxazole, 5mm
CID 16735551
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(phenylthio)phenyl)propane
CID 16736009
alpha-Ketooxazole, 12c
CID 16736012
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-(methylthio)phenyl)heptane
CID 16736629
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-(methylthio)phenyl)heptane
CID 16736630
alpha-Ketooxazole, 5kk
CID 16737011
6-(Phenylsulfinyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)hexan-1-one
CID 16737614
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-(methylthio)phenyl)heptane
CID 16738134
Pyridinium, 1-methyl-4-(5-phenyl-2-oxazolyl)-, p-toluenesulfonate
CID 3058220
5-(Benzylsulfinyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)pentan-1-one
CID 16735592
6-(Benzenesulfonyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hexan-1-one
CID 16735836

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 20916937) is 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1.
What is the InChIKey of 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is DLFCEZOMHBPDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-17-5-11-22(12-6-17)33(30,31)16-23-18(2)32-25(28-23)21-9-7-20(8-10-21)24(29)27-15-19-4-3-13-26-14-19/h3-14H,15-16H2,1-2H3,(H,27,29).
What are the key properties of 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 461.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 20916937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).