4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C28H22ClF3N4O2S — CID 164599530

IUPAC4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(C=C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1Cl
InChIInChI=1S/C28H22ClF3N4O2S/c29-22-16-18(5-10-21(22)25(37)35-26-34-23-3-1-2-4-24(23)39-26)15-17-11-13-36(14-12-17)27(38)33-20-8-6-19(7-9-20)28(30,31)32/h1-10,15-16H,11-14H2,(H,33,38)(H,34,35,37)
InChIKeyFHNPNHYXVSIYTE-UHFFFAOYSA-N
MW571.02 g/mol
LogP7.93
Rot. Bonds4

About 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 164599530) has the molecular formula C28H22ClF3N4O2S and a molecular weight of 571.02 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID164599530
Molecular FormulaC28H22ClF3N4O2S
Molecular Weight571.02 g/mol
Exact Mass570.11
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(C=C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1Cl
InChIInChI=1S/C28H22ClF3N4O2S/c29-22-16-18(5-10-21(22)25(37)35-26-34-23-3-1-2-4-24(23)39-26)15-17-11-13-36(14-12-17)27(38)33-20-8-6-19(7-9-20)28(30,31)32/h1-10,15-16H,11-14H2,(H,33,38)(H,34,35,37)
InChIKeyFHNPNHYXVSIYTE-UHFFFAOYSA-N
XLogP7.93
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
CID 164599619
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
CID 175590967
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
2-(pyridine-2-carbonylamino)-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90528650
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
N-(1,3-benzothiazol-2-yl)-2-chloro-5-hydroxybenzamide
CID 106501274
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
CID 171422794
2-chloro-N-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]benzamide
CID 14441731
N-(1,3-benzothiazol-2-yl)-2-chloro-4,5-dimethoxybenzamide
CID 54516374
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 164599530) is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc(C=C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1Cl.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is FHNPNHYXVSIYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O2S/c29-22-16-18(5-10-21(22)25(37)35-26-34-23-3-1-2-4-24(23)39-26)15-17-11-13-36(14-12-17)27(38)33-20-8-6-19(7-9-20)28(30,31)32/h1-10,15-16H,11-14H2,(H,33,38)(H,34,35,37).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 571.02 g/mol, XLogP of 7.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methylidene]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 164599530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).