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

C23H22F3N3O6S3 — CID 157256853

IUPAC1-[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
SMILESO=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)Cc1nc(-c2sc(CO)nc2CC(=O)N2CCOCC2)cs1
InChIInChI=1S/C23H22F3N3O6S3/c24-23(25,26)38(33,34)16-3-1-14(2-4-16)9-15(31)10-19-28-18(13-36-19)22-17(27-20(12-30)37-22)11-21(32)29-5-7-35-8-6-29/h1-4,13,30H,5-12H2
InChIKeyAWZJFYBVUYNDAD-UHFFFAOYSA-N
MW589.64 g/mol
LogP2.81
Rot. Bonds9

About 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

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 (PubChem CID 157256853) has the molecular formula C23H22F3N3O6S3 and a molecular weight of 589.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157256853
Molecular FormulaC23H22F3N3O6S3
Molecular Weight589.64 g/mol
Exact Mass589.06
IUPAC Name1-[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
SMILESO=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)Cc1nc(-c2sc(CO)nc2CC(=O)N2CCOCC2)cs1
InChIInChI=1S/C23H22F3N3O6S3/c24-23(25,26)38(33,34)16-3-1-14(2-4-16)9-15(31)10-19-28-18(13-36-19)22-17(27-20(12-30)37-22)11-21(32)29-5-7-35-8-6-29/h1-4,13,30H,5-12H2
InChIKeyAWZJFYBVUYNDAD-UHFFFAOYSA-N
XLogP2.81
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 17445145
2-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxylic acid
CID 82154968
1-morpholin-4-yl-2-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 9422033
1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485
2-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 17418164
1-morpholin-4-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 18152175
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
1-morpholin-4-yl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propan-1-one
CID 110647606
1-morpholin-4-yl-2-(4-phenyl-1,3-thiazol-2-yl)ethanethione
CID 27439636
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-(4-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 110365721
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)Cc1nc(-c2sc(CO)nc2CC(=O)N2CCOCC2)cs1.
What is the InChIKey of 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?
The InChIKey is AWZJFYBVUYNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6S3/c24-23(25,26)38(33,34)16-3-1-14(2-4-16)9-15(31)10-19-28-18(13-36-19)22-17(27-20(12-30)37-22)11-21(32)29-5-7-35-8-6-29/h1-4,13,30H,5-12H2.
What are the key properties of 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?
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 has a molecular weight of 589.64 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157256853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).