4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide

C22H18ClF3N4O2S — CID 16915165

IUPAC4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O2S/c23-16-6-4-14(5-7-16)19(31)28-21-27-18(13-33-21)20(32)30-10-8-29(9-11-30)17-3-1-2-15(12-17)22(24,25)26/h1-7,12-13H,8-11H2,(H,27,28,31)
InChIKeyVPSSZTKIZTUPGY-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.03
Rot. Bonds4

About 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide

4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16915165) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16915165
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Name4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O2S/c23-16-6-4-14(5-7-16)19(31)28-21-27-18(13-33-21)20(32)30-10-8-29(9-11-30)17-3-1-2-15(12-17)22(24,25)26/h1-7,12-13H,8-11H2,(H,27,28,31)
InChIKeyVPSSZTKIZTUPGY-UHFFFAOYSA-N
XLogP5.03
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]benzamide
CID 16915044
4-chloro-N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
CID 41160059
1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
CID 16821081
N-[4-(4-ethylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 46113857
4-methoxy-N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
CID 41160062
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500
N-[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 16915047
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]benzamide
CID 90515030
1-[2-[(4-chlorobenzoyl)amino]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 16915175
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955185
2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carbonyl chloride
CID 87544502
3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
CID 4691878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide (CID 16915165) is 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is VPSSZTKIZTUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c23-16-6-4-14(5-7-16)19(31)28-21-27-18(13-33-21)20(32)30-10-8-29(9-11-30)17-3-1-2-15(12-17)22(24,25)26/h1-7,12-13H,8-11H2,(H,27,28,31).
What are the key properties of 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide?
4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 494.93 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16915165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).