[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C18H23N3O5S — CID 135596360

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H23N3O5S/c1-12-6-5-9-21(10-12)16(22)11-26-18(23)13(2)19-17-14-7-3-4-8-15(14)27(24,25)20-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyIRWUGSRYHMXTHY-OLZOCXBDSA-N
MW393.47 g/mol
LogP0.92
Rot. Bonds4

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135596360) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135596360
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H23N3O5S/c1-12-6-5-9-21(10-12)16(22)11-26-18(23)13(2)19-17-14-7-3-4-8-15(14)27(24,25)20-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyIRWUGSRYHMXTHY-OLZOCXBDSA-N
XLogP0.92
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
(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
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135608958
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702670

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135596360) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@@H]1CCCN(C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is IRWUGSRYHMXTHY-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-6-5-9-21(10-12)16(22)11-26-18(23)13(2)19-17-14-7-3-4-8-15(14)27(24,25)20-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 393.47 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135596360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).