tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate

C20H25N3O4S — CID 139369217

IUPACtert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)C2CC(Oc3cccc4scnc34)C2)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)23-9-13(10-23)22-18(24)12-7-14(8-12)26-15-5-4-6-16-17(15)21-11-28-16/h4-6,11-14H,7-10H2,1-3H3,(H,22,24)
InChIKeyUWRHVLMMFZNSAX-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate (PubChem CID 139369217) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate
PubChem CID139369217
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nametert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)C2CC(Oc3cccc4scnc34)C2)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)23-9-13(10-23)22-18(24)12-7-14(8-12)26-15-5-4-6-16-17(15)21-11-28-16/h4-6,11-14H,7-10H2,1-3H3,(H,22,24)
InChIKeyUWRHVLMMFZNSAX-UHFFFAOYSA-N
XLogP3.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

3-(1,3-benzothiazol-4-yloxy)-N-(1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide
CID 139369160
3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-hydroxypropan-2-yl)cuban-1-yl]cyclobutane-1-carboxamide
CID 139369366
tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate
CID 139373869
3-(1,3-benzothiazol-4-yloxy)-N-(1H-pyrazol-5-yl)cyclobutane-1-carboxamide
CID 139369130
3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide
CID 139369022
N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine
CID 134430621
3-(1,3-benzothiazol-4-yloxy)-N-piperidin-4-ylazetidine-1-carboxamide
CID 134430043
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]cyclohexyl]cyclobutane-1-carboxamide
CID 139369190
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
CID 91624003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate (CID 139369217) is tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)C2CC(Oc3cccc4scnc34)C2)C1.
What is the InChIKey of tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate?
The InChIKey is UWRHVLMMFZNSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)23-9-13(10-23)22-18(24)12-7-14(8-12)26-15-5-4-6-16-17(15)21-11-28-16/h4-6,11-14H,7-10H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 139369217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).