(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide

C25H25F3N4O2S — CID 2033547

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide
SMILESC/C(=C(\C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H25F3N4O2S/c1-16(31-13-11-18(12-14-31)15-17-7-3-2-4-8-17)21(22(33)25(26,27)28)23(34)32(29)24-30-19-9-5-6-10-20(19)35-24/h2-10,18H,11-15,29H2,1H3/b21-16+
InChIKeyTUSVZDNLWRRANG-LTGZKZEYSA-N
MW502.56 g/mol
LogP4.86
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide (PubChem CID 2033547) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide
PubChem CID2033547
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide
SMILESC/C(=C(\C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H25F3N4O2S/c1-16(31-13-11-18(12-14-31)15-17-7-3-2-4-8-17)21(22(33)25(26,27)28)23(34)32(29)24-30-19-9-5-6-10-20(19)35-24/h2-10,18H,11-15,29H2,1H3/b21-16+
InChIKeyTUSVZDNLWRRANG-LTGZKZEYSA-N
XLogP4.86
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide
CID 4267140
1-[(Z)-3-[amino(1,3-benzothiazol-2-yl)carbamoyl]-5,5,5-trifluoro-4-oxopent-2-en-2-yl]piperidine-4-carboxamide
CID 2192038
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylazanium
CID 9047538
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16541354
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 14330406
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide (CID 2033547) is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide is C/C(=C(\C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide?
The InChIKey is TUSVZDNLWRRANG-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-16(31-13-11-18(12-14-31)15-17-7-3-2-4-8-17)21(22(33)25(26,27)28)23(34)32(29)24-30-19-9-5-6-10-20(19)35-24/h2-10,18H,11-15,29H2,1H3/b21-16+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide has a molecular weight of 502.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide is sourced from PubChem (CID 2033547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).