3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid

C24H24F3N3O2S — CID 91360887

IUPAC3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CN(Cc2cccc(C=CC(=O)O)c2)C[C@H](C)N1c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C24H24F3N3O2S/c1-15-12-29(14-18-5-3-4-17(10-18)6-9-22(31)32)13-16(2)30(15)23-28-20-11-19(24(25,26)27)7-8-21(20)33-23/h3-11,15-16H,12-14H2,1-2H3,(H,31,32)/t15-,16+
InChIKeyKUYYYWFUJIZPRT-IYBDPMFKSA-N
MW475.54 g/mol
LogP5.51
Rot. Bonds5

About 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid

3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 91360887) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID91360887
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CN(Cc2cccc(C=CC(=O)O)c2)C[C@H](C)N1c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C24H24F3N3O2S/c1-15-12-29(14-18-5-3-4-17(10-18)6-9-22(31)32)13-16(2)30(15)23-28-20-11-19(24(25,26)27)7-8-21(20)33-23/h3-11,15-16H,12-14H2,1-2H3,(H,31,32)/t15-,16+
InChIKeyKUYYYWFUJIZPRT-IYBDPMFKSA-N
XLogP5.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133498164
(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
CID 166704423
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76982326
2-[(2R)-4-[(3-ethyl-5-methylphenyl)methyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 71083452
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
N-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 133321824
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 91360887) is 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid is C[C@@H]1CN(Cc2cccc(C=CC(=O)O)c2)C[C@H](C)N1c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is KUYYYWFUJIZPRT-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c1-15-12-29(14-18-5-3-4-17(10-18)6-9-22(31)32)13-16(2)30(15)23-28-20-11-19(24(25,26)27)7-8-21(20)33-23/h3-11,15-16H,12-14H2,1-2H3,(H,31,32)/t15-,16+.
What are the key properties of 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid?
3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91360887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).