2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid

C17H21N3O5S — CID 119208840

IUPAC2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H21N3O5S/c1-11(17(22)23)19(2)16(21)12-7-9-20(10-8-12)15-13-5-3-4-6-14(13)26(24,25)18-15/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyFZORJUAMNSMAIC-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.78
Rot. Bonds3

About 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid

2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid (PubChem CID 119208840) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
PubChem CID119208840
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H21N3O5S/c1-11(17(22)23)19(2)16(21)12-7-9-20(10-8-12)15-13-5-3-4-6-14(13)26(24,25)18-15/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyFZORJUAMNSMAIC-UHFFFAOYSA-N
XLogP0.78
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid with MolForge

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 26558342
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 31151535
N-[(3,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60533690
N-(4-anilinophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55457032
methyl 3-[benzyl-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoate
CID 55513497
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 86976049
(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 43038937
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7428974
N-(2-chlorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 26574894
N-benzyl-1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N-methylmethanamine
CID 133287149

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid (CID 119208840) is 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid?
The InChIKey is FZORJUAMNSMAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11(17(22)23)19(2)16(21)12-7-9-20(10-8-12)15-13-5-3-4-6-14(13)26(24,25)18-15/h3-6,11-12H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid?
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119208840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).