3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid

C19H18F3N3O5S — CID 72544604

IUPAC3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O3S.C2HF3O2/c1-12-17(13(2)23-20-12)24(21,22)19-10-14-5-7-15(8-6-14)16-4-3-9-18-11-16;3-2(4,5)1(6)7/h3-9,11,19H,10H2,1-2H3;(H,6,7)
InChIKeyALZJDVQVVGBPID-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.47
Rot. Bonds5

About 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid

3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 72544604) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID72544604
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O3S.C2HF3O2/c1-12-17(13(2)23-20-12)24(21,22)19-10-14-5-7-15(8-6-14)16-4-3-9-18-11-16;3-2(4,5)1(6)7/h3-9,11,19H,10H2,1-2H3;(H,6,7)
InChIKeyALZJDVQVVGBPID-UHFFFAOYSA-N
XLogP3.47
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid (CID 72544604) is 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid is Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ALZJDVQVVGBPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S.C2HF3O2/c1-12-17(13(2)23-20-12)24(21,22)19-10-14-5-7-15(8-6-14)16-4-3-9-18-11-16;3-2(4,5)1(6)7/h3-9,11,19H,10H2,1-2H3;(H,6,7).
What are the key properties of 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72544604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).