N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide

C16H15F4N3O5S — CID 138518767

IUPACN-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide
SMILESCC1(C)CC(S(=O)(=O)Cc2noc3cc(NC(=O)CC(F)(F)F)c(F)cc23)=NO1
InChIInChI=1S/C16H15F4N3O5S/c1-15(2)6-14(23-28-15)29(25,26)7-11-8-3-9(17)10(4-12(8)27-22-11)21-13(24)5-16(18,19)20/h3-4H,5-7H2,1-2H3,(H,21,24)
InChIKeyAAZWHJDDRNZQPO-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.29
Rot. Bonds4

About N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide

N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide (PubChem CID 138518767) has the molecular formula C16H15F4N3O5S and a molecular weight of 437.37 g/mol. Its IUPAC name is N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide
PubChem CID138518767
Molecular FormulaC16H15F4N3O5S
Molecular Weight437.37 g/mol
Exact Mass437.07
IUPAC NameN-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide
SMILESCC1(C)CC(S(=O)(=O)Cc2noc3cc(NC(=O)CC(F)(F)F)c(F)cc23)=NO1
InChIInChI=1S/C16H15F4N3O5S/c1-15(2)6-14(23-28-15)29(25,26)7-11-8-3-9(17)10(4-12(8)27-22-11)21-13(24)5-16(18,19)20/h3-4H,5-7H2,1-2H3,(H,21,24)
InChIKeyAAZWHJDDRNZQPO-UHFFFAOYSA-N
XLogP3.29
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide (CID 138518767) is N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide is CC1(C)CC(S(=O)(=O)Cc2noc3cc(NC(=O)CC(F)(F)F)c(F)cc23)=NO1.
What is the InChIKey of N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide?
The InChIKey is AAZWHJDDRNZQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O5S/c1-15(2)6-14(23-28-15)29(25,26)7-11-8-3-9(17)10(4-12(8)27-22-11)21-13(24)5-16(18,19)20/h3-4H,5-7H2,1-2H3,(H,21,24).
What are the key properties of N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide?
N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide has a molecular weight of 437.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-5-fluoro-1,2-benzoxazol-6-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 138518767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).