1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one

C18H15F3N2O5S2 — CID 160597514

IUPAC1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
SMILESCc1nc(CO)oc1-c1csc(CC(=O)Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H15F3N2O5S2/c1-10-17(28-15(8-24)22-10)14-9-29-16(23-14)7-12(25)6-11-2-4-13(5-3-11)30(26,27)18(19,20)21/h2-5,9,24H,6-8H2,1H3
InChIKeyRDVHPDXPHCZZJM-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.25
Rot. Bonds7

About 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one

1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one (PubChem CID 160597514) has the molecular formula C18H15F3N2O5S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
PubChem CID160597514
Molecular FormulaC18H15F3N2O5S2
Molecular Weight460.46 g/mol
Exact Mass460.04
IUPAC Name1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
SMILESCc1nc(CO)oc1-c1csc(CC(=O)Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H15F3N2O5S2/c1-10-17(28-15(8-24)22-10)14-9-29-16(23-14)7-12(25)6-11-2-4-13(5-3-11)30(26,27)18(19,20)21/h2-5,9,24H,6-8H2,1H3
InChIKeyRDVHPDXPHCZZJM-UHFFFAOYSA-N
XLogP3.25
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[2-(hydroxymethyl)-4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 157256853
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
CID 159152454
1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485
1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 63199172
N-(3-chlorophenyl)-4-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-methylbenzenesulfonamide
CID 147378197
1-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropan-2-one
CID 62795656
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 90750228
1-(4-methyl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62794962
2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4269847
1,1,1-trifluoro-3-[4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]propan-2-one
CID 159754187
1-(3-chloro-4-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 103039345
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
CID 63355492

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one (CID 160597514) is 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one is Cc1nc(CO)oc1-c1csc(CC(=O)Cc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
The InChIKey is RDVHPDXPHCZZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5S2/c1-10-17(28-15(8-24)22-10)14-9-29-16(23-14)7-12(25)6-11-2-4-13(5-3-11)30(26,27)18(19,20)21/h2-5,9,24H,6-8H2,1H3.
What are the key properties of 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one?
1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one has a molecular weight of 460.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one is sourced from PubChem (CID 160597514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).