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

C25H28N4O2S — CID 4267140

IUPAC2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide
SMILESCC(=O)C(C(=O)N(N)c1nc2ccccc2s1)=C(C)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N4O2S/c1-17(28-14-12-20(13-15-28)16-19-8-4-3-5-9-19)23(18(2)30)24(31)29(26)25-27-21-10-6-7-11-22(21)32-25/h3-11,20H,12-16,26H2,1-2H3
InChIKeySYASIMMFVGZDBV-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.32
Rot. Bonds6

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

2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide (PubChem CID 4267140) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide.

Molecular Properties

Compound Name2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide
PubChem CID4267140
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide
SMILESCC(=O)C(C(=O)N(N)c1nc2ccccc2s1)=C(C)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N4O2S/c1-17(28-14-12-20(13-15-28)16-19-8-4-3-5-9-19)23(18(2)30)24(31)29(26)25-27-21-10-6-7-11-22(21)32-25/h3-11,20H,12-16,26H2,1-2H3
InChIKeySYASIMMFVGZDBV-UHFFFAOYSA-N
XLogP4.32
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.32
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

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)-2-(2,2,2-trifluoroacetyl)but-2-enehydrazide
CID 2033547
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
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 14330406
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]methyl]-N-phenylpiperidine-1-carboxamide
CID 171422794

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide?
The IUPAC name of 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide (CID 4267140) is 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide.
What is the SMILES notation for 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide?
The canonical SMILES for 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide is CC(=O)C(C(=O)N(N)c1nc2ccccc2s1)=C(C)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide?
The InChIKey is SYASIMMFVGZDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17(28-14-12-20(13-15-28)16-19-8-4-3-5-9-19)23(18(2)30)24(31)29(26)25-27-21-10-6-7-11-22(21)32-25/h3-11,20H,12-16,26H2,1-2H3.
What are the key properties of 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide?
2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide has a molecular weight of 448.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(1,3-benzothiazol-2-yl)-3-(4-benzylpiperidin-1-yl)but-2-enehydrazide is sourced from PubChem (CID 4267140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).