N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine

C20H20FN5OS — CID 134430621

IUPACN-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine
SMILESC=C(NC1CN(c2ncc(F)cn2)C1)C1CC(Oc2cccc3scnc23)C1
InChIInChI=1S/C20H20FN5OS/c1-12(25-15-9-26(10-15)20-22-7-14(21)8-23-20)13-5-16(6-13)27-17-3-2-4-18-19(17)24-11-28-18/h2-4,7-8,11,13,15-16,25H,1,5-6,9-10H2
InChIKeyAMNZUHXCHXBCPD-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.37
Rot. Bonds6

About N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine

N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine (PubChem CID 134430621) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine.

Molecular Properties

Compound NameN-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine
PubChem CID134430621
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC NameN-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine
SMILESC=C(NC1CN(c2ncc(F)cn2)C1)C1CC(Oc2cccc3scnc23)C1
InChIInChI=1S/C20H20FN5OS/c1-12(25-15-9-26(10-15)20-22-7-14(21)8-23-20)13-5-16(6-13)27-17-3-2-4-18-19(17)24-11-28-18/h2-4,7-8,11,13,15-16,25H,1,5-6,9-10H2
InChIKeyAMNZUHXCHXBCPD-UHFFFAOYSA-N
XLogP3.37
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine?
The IUPAC name of N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine (CID 134430621) is N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine.
What is the SMILES notation for N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine?
The canonical SMILES for N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine is C=C(NC1CN(c2ncc(F)cn2)C1)C1CC(Oc2cccc3scnc23)C1.
What is the InChIKey of N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine?
The InChIKey is AMNZUHXCHXBCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12(25-15-9-26(10-15)20-22-7-14(21)8-23-20)13-5-16(6-13)27-17-3-2-4-18-19(17)24-11-28-18/h2-4,7-8,11,13,15-16,25H,1,5-6,9-10H2.
What are the key properties of N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine?
N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine has a molecular weight of 397.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,3-benzothiazol-4-yloxy)cyclobutyl]ethenyl]-1-(5-fluoropyrimidin-2-yl)azetidin-3-amine is sourced from PubChem (CID 134430621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).