(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

C22H22N4O3S2 — CID 135957909

IUPAC(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4O3S2/c1-14(23-20-16-8-2-5-11-19(16)31(28,29)25-20)22(27)26-12-6-7-15(13-26)21-24-17-9-3-4-10-18(17)30-21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyFIRHJXADDUIHLY-LSDHHAIUSA-N
MW454.58 g/mol
LogP3.13
Rot. Bonds3

About (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one

(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (PubChem CID 135957909) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
PubChem CID135957909
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4O3S2/c1-14(23-20-16-8-2-5-11-19(16)31(28,29)25-20)22(27)26-12-6-7-15(13-26)21-24-17-9-3-4-10-18(17)30-21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyFIRHJXADDUIHLY-LSDHHAIUSA-N
XLogP3.13
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one with MolForge

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Related Compounds

2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 136784109
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
CID 136948098
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
N-[(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 26001801

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one (CID 135957909) is (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
The InChIKey is FIRHJXADDUIHLY-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14(23-20-16-8-2-5-11-19(16)31(28,29)25-20)22(27)26-12-6-7-15(13-26)21-24-17-9-3-4-10-18(17)30-21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25)/t14-,15+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one?
(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one has a molecular weight of 454.58 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one is sourced from PubChem (CID 135957909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).