1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one

C21H19F2NO5S — CID 147995538

IUPAC1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)Cc3cc(F)ccc3F)c(C)o2)c1
InChIInChI=1S/C21H19F2NO5S/c1-13-20(24-21(29-13)14-4-3-5-18(10-14)28-2)12-30(26,27)11-17(25)9-15-8-16(22)6-7-19(15)23/h3-8,10H,9,11-12H2,1-2H3
InChIKeyIVXVIGKAGJKXHY-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.66
Rot. Bonds8

About 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one

1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one (PubChem CID 147995538) has the molecular formula C21H19F2NO5S and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
PubChem CID147995538
Molecular FormulaC21H19F2NO5S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Name1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)Cc3cc(F)ccc3F)c(C)o2)c1
InChIInChI=1S/C21H19F2NO5S/c1-13-20(24-21(29-13)14-4-3-5-18(10-14)28-2)12-30(26,27)11-17(25)9-15-8-16(22)6-7-19(15)23/h3-8,10H,9,11-12H2,1-2H3
InChIKeyIVXVIGKAGJKXHY-UHFFFAOYSA-N
XLogP3.66
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458
N-(4-fluoro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860754
1-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 149071004
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 6622245
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20860717
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 20860779
N-(2,6-difluorophenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356245
ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
CID 20860736
N-[3-[butyl(ethyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3240512
N-[3-[bis(2-methylpropyl)amino]propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 46255303
N-[2-(4-fluorophenyl)-2-oxoethyl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410710
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one (CID 147995538) is 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Cc3cc(F)ccc3F)c(C)o2)c1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one?
The InChIKey is IVXVIGKAGJKXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5S/c1-13-20(24-21(29-13)14-4-3-5-18(10-14)28-2)12-30(26,27)11-17(25)9-15-8-16(22)6-7-19(15)23/h3-8,10H,9,11-12H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one?
1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one has a molecular weight of 435.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one is sourced from PubChem (CID 147995538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).