[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate

C21H29N3O5S — CID 135550377

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
SMILESCC1CCN(C(=O)C(C)OC(=O)C(/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)CC1
InChIInChI=1S/C21H29N3O5S/c1-13(2)18(22-19-16-7-5-6-8-17(16)30(27,28)23-19)21(26)29-15(4)20(25)24-11-9-14(3)10-12-24/h5-8,13-15,18H,9-12H2,1-4H3,(H,22,23)
InChIKeyJMEIOKYSEGJZCO-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.94
Rot. Bonds5

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (PubChem CID 135550377) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
PubChem CID135550377
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
SMILESCC1CCN(C(=O)C(C)OC(=O)C(/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)CC1
InChIInChI=1S/C21H29N3O5S/c1-13(2)18(22-19-16-7-5-6-8-17(16)30(27,28)23-19)21(26)29-15(4)20(25)24-11-9-14(3)10-12-24/h5-8,13-15,18H,9-12H2,1-4H3,(H,22,23)
InChIKeyJMEIOKYSEGJZCO-UHFFFAOYSA-N
XLogP1.94
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (CID 135550377) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is CC1CCN(C(=O)C(C)OC(=O)C(/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The InChIKey is JMEIOKYSEGJZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-13(2)18(22-19-16-7-5-6-8-17(16)30(27,28)23-19)21(26)29-15(4)20(25)24-11-9-14(3)10-12-24/h5-8,13-15,18H,9-12H2,1-4H3,(H,22,23).
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate has a molecular weight of 435.55 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is sourced from PubChem (CID 135550377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).