methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate

C24H27N3O5S — CID 55513497

IUPACmethyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H27N3O5S/c1-32-22(28)13-16-27(17-18-7-3-2-4-8-18)24(29)19-11-14-26(15-12-19)23-20-9-5-6-10-21(20)33(30,31)25-23/h2-10,19H,11-17H2,1H3
InChIKeyHUDXFDZBGUXRAQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.44
Rot. Bonds6

About methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 55513497) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate
PubChem CID55513497
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namemethyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H27N3O5S/c1-32-22(28)13-16-27(17-18-7-3-2-4-8-18)24(29)19-11-14-26(15-12-19)23-20-9-5-6-10-21(20)33(30,31)25-23/h2-10,19H,11-17H2,1H3
InChIKeyHUDXFDZBGUXRAQ-UHFFFAOYSA-N
XLogP2.44
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate (CID 55513497) is methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is HUDXFDZBGUXRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-32-22(28)13-16-27(17-18-7-3-2-4-8-18)24(29)19-11-14-26(15-12-19)23-20-9-5-6-10-21(20)33(30,31)25-23/h2-10,19H,11-17H2,1H3.
What are the key properties of methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 469.56 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55513497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).