[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C20H22N2O3S — CID 9230777

IUPAC[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H22N2O3S/c1-2-3-4-11-19(24)25-14-18(23)22-12-7-8-15(13-22)20-21-16-9-5-6-10-17(16)26-20/h2-6,9-11,15H,7-8,12-14H2,1H3/b3-2+,11-4+/t15-/m0/s1
InChIKeyBSDTUNGUGFUVBT-QEZYOZHCSA-N
MW370.47 g/mol
LogP3.68
Rot. Bonds5

About [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 9230777) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID9230777
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H22N2O3S/c1-2-3-4-11-19(24)25-14-18(23)22-12-7-8-15(13-22)20-21-16-9-5-6-10-17(16)26-20/h2-6,9-11,15H,7-8,12-14H2,1H3/b3-2+,11-4+/t15-/m0/s1
InChIKeyBSDTUNGUGFUVBT-QEZYOZHCSA-N
XLogP3.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646218
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641353
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490776
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 9230777) is [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is BSDTUNGUGFUVBT-QEZYOZHCSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-3-4-11-19(24)25-14-18(23)22-12-7-8-15(13-22)20-21-16-9-5-6-10-17(16)26-20/h2-6,9-11,15H,7-8,12-14H2,1H3/b3-2+,11-4+/t15-/m0/s1.
What are the key properties of [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 370.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 9230777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).