[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C21H20F3N3O4S2 — CID 55942253

IUPAC[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C([C@@H]1CSCN1C(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H20F3N3O4S2/c22-15-6-7-17(19(24)18(15)23)33(30,31)26-10-8-25(9-11-26)21(29)16-12-32-13-27(16)20(28)14-4-2-1-3-5-14/h1-7,16H,8-13H2/t16-/m0/s1
InChIKeyGXVJMJDXIAYIAD-INIZCTEOSA-N
MW499.54 g/mol
LogP2.15
Rot. Bonds4

About [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55942253) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55942253
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC Name[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C([C@@H]1CSCN1C(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H20F3N3O4S2/c22-15-6-7-17(19(24)18(15)23)33(30,31)26-10-8-25(9-11-26)21(29)16-12-32-13-27(16)20(28)14-4-2-1-3-5-14/h1-7,16H,8-13H2/t16-/m0/s1
InChIKeyGXVJMJDXIAYIAD-INIZCTEOSA-N
XLogP2.15
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]methanone
CID 55941492
1-(3-benzoyl-1,3-thiazolidine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251290
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
6-(3-benzoyl-1,3-thiazolidine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174920
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
1-(2-phenylethyl)-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 55344220
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740
3-[4-(thiomorpholine-4-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 120549774
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55942253) is [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C([C@@H]1CSCN1C(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GXVJMJDXIAYIAD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c22-15-6-7-17(19(24)18(15)23)33(30,31)26-10-8-25(9-11-26)21(29)16-12-32-13-27(16)20(28)14-4-2-1-3-5-14/h1-7,16H,8-13H2/t16-/m0/s1.
What are the key properties of [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 499.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-benzoyl-1,3-thiazolidin-4-yl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55942253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).