3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide

C20H20FN5O2S — CID 139369021

IUPAC3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide
SMILESCC1(NC(=O)C2CC(Oc3cc(F)cc4scnc34)C2)CN(c2cccnn2)C1
InChIInChI=1S/C20H20FN5O2S/c1-20(9-26(10-20)17-3-2-4-23-25-17)24-19(27)12-5-14(6-12)28-15-7-13(21)8-16-18(15)22-11-29-16/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,24,27)
InChIKeyVOHJTYNIMBIPKU-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.78
Rot. Bonds5

About 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide

3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide (PubChem CID 139369021) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide
PubChem CID139369021
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide
SMILESCC1(NC(=O)C2CC(Oc3cc(F)cc4scnc34)C2)CN(c2cccnn2)C1
InChIInChI=1S/C20H20FN5O2S/c1-20(9-26(10-20)17-3-2-4-23-25-17)24-19(27)12-5-14(6-12)28-15-7-13(21)8-16-18(15)22-11-29-16/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,24,27)
InChIKeyVOHJTYNIMBIPKU-UHFFFAOYSA-N
XLogP2.78
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide?
The IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide (CID 139369021) is 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide is CC1(NC(=O)C2CC(Oc3cc(F)cc4scnc34)C2)CN(c2cccnn2)C1.
What is the InChIKey of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide?
The InChIKey is VOHJTYNIMBIPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-20(9-26(10-20)17-3-2-4-23-25-17)24-19(27)12-5-14(6-12)28-15-7-13(21)8-16-18(15)22-11-29-16/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3,(H,24,27).
What are the key properties of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide?
3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-(3-methyl-1-pyridazin-3-ylazetidin-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 139369021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).