tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate

C20H28N2O3S — CID 71631021

IUPACtert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCOc2nc3ccccc3s2)C1
InChIInChI=1S/C20H28N2O3S/c1-20(2,3)25-19(23)22-12-6-8-15(14-22)9-7-13-24-18-21-16-10-4-5-11-17(16)26-18/h4-5,10-11,15H,6-9,12-14H2,1-3H3
InChIKeyLMUCJSRIDSKHSW-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate

tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate (PubChem CID 71631021) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
PubChem CID71631021
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Nametert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCOc2nc3ccccc3s2)C1
InChIInChI=1S/C20H28N2O3S/c1-20(2,3)25-19(23)22-12-6-8-15(14-22)9-7-13-24-18-21-16-10-4-5-11-17(16)26-18/h4-5,10-11,15H,6-9,12-14H2,1-3H3
InChIKeyLMUCJSRIDSKHSW-UHFFFAOYSA-N
XLogP5.10
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-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

tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172632
tert-butyl 3-[3-[3-(cyclopropylamino)quinoxalin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 71631018
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl (3S)-3-(2-quinoxalin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172159
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172035
tert-butyl (3R)-3-[2-[3-(methylamino)quinoxalin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 97167828
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate (CID 71631021) is tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCCOc2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate?
The InChIKey is LMUCJSRIDSKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-20(2,3)25-19(23)22-12-6-8-15(14-22)9-7-13-24-18-21-16-10-4-5-11-17(16)26-18/h4-5,10-11,15H,6-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate?
tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).