[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C18H19N3O5S — CID 8646479

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESC#CCNC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H19N3O5S/c1-2-9-19-16(22)12-26-18(23)13-6-5-10-21(11-13)17-14-7-3-4-8-15(14)27(24,25)20-17/h1,3-4,7-8,13H,5-6,9-12H2,(H,19,22)/t13-/m0/s1
InChIKeyMLHPKLKHHWKVKT-ZDUSSCGKSA-N
MW389.43 g/mol
LogP0.14
Rot. Bonds4

About [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646479) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID8646479
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESC#CCNC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H19N3O5S/c1-2-9-19-16(22)12-26-18(23)13-6-5-10-21(11-13)17-14-7-3-4-8-15(14)27(24,25)20-17/h1,3-4,7-8,13H,5-6,9-12H2,(H,19,22)/t13-/m0/s1
InChIKeyMLHPKLKHHWKVKT-ZDUSSCGKSA-N
XLogP0.14
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 97353973
(2,5-dimethylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610148
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646479) is [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is C#CCNC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is MLHPKLKHHWKVKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-2-9-19-16(22)12-26-18(23)13-6-5-10-21(11-13)17-14-7-3-4-8-15(14)27(24,25)20-17/h1,3-4,7-8,13H,5-6,9-12H2,(H,19,22)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).