(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C19H18ClN3O4S — CID 56528153

IUPAC(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(OCc1cccnc1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H18ClN3O4S/c20-17-14(4-3-9-21-17)12-27-19(24)13-7-10-23(11-8-13)18-15-5-1-2-6-16(15)28(25,26)22-18/h1-6,9,13H,7-8,10-12H2
InChIKeyGMUAXHMMGCVXLD-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.64
Rot. Bonds3

About (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 56528153) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID56528153
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(OCc1cccnc1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H18ClN3O4S/c20-17-14(4-3-9-21-17)12-27-19(24)13-7-10-23(11-8-13)18-15-5-1-2-6-16(15)28(25,26)22-18/h1-6,9,13H,7-8,10-12H2
InChIKeyGMUAXHMMGCVXLD-UHFFFAOYSA-N
XLogP2.64
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 56528153) is (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is O=C(OCc1cccnc1Cl)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is GMUAXHMMGCVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c20-17-14(4-3-9-21-17)12-27-19(24)13-7-10-23(11-8-13)18-15-5-1-2-6-16(15)28(25,26)22-18/h1-6,9,13H,7-8,10-12H2.
What are the key properties of (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 419.89 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 56528153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).