3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide

C20H18F2N4O2S — CID 139369022

IUPAC3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide
SMILESO=C(NC1CN(c2ccc(F)cn2)C1)C1CC(Oc2cc(F)cc3scnc23)C1
InChIInChI=1S/C20H18F2N4O2S/c21-12-1-2-18(23-7-12)26-8-14(9-26)25-20(27)11-3-15(4-11)28-16-5-13(22)6-17-19(16)24-10-29-17/h1-2,5-7,10-11,14-15H,3-4,8-9H2,(H,25,27)
InChIKeyVHWPJUNGAILCAW-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.13
Rot. Bonds5

About 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide

3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide (PubChem CID 139369022) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide
PubChem CID139369022
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide
SMILESO=C(NC1CN(c2ccc(F)cn2)C1)C1CC(Oc2cc(F)cc3scnc23)C1
InChIInChI=1S/C20H18F2N4O2S/c21-12-1-2-18(23-7-12)26-8-14(9-26)25-20(27)11-3-15(4-11)28-16-5-13(22)6-17-19(16)24-10-29-17/h1-2,5-7,10-11,14-15H,3-4,8-9H2,(H,25,27)
InChIKeyVHWPJUNGAILCAW-UHFFFAOYSA-N
XLogP3.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide (CID 139369022) is 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide is O=C(NC1CN(c2ccc(F)cn2)C1)C1CC(Oc2cc(F)cc3scnc23)C1.
What is the InChIKey of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide?
The InChIKey is VHWPJUNGAILCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c21-12-1-2-18(23-7-12)26-8-14(9-26)25-20(27)11-3-15(4-11)28-16-5-13(22)6-17-19(16)24-10-29-17/h1-2,5-7,10-11,14-15H,3-4,8-9H2,(H,25,27).
What are the key properties of 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide?
3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,3-benzothiazol-4-yl)oxy]-N-[1-(5-fluoro-2-pyridinyl)azetidin-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 139369022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).