N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine

C22H15N5OS — CID 59327094

IUPACN-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2cncnc2)c1
InChIInChI=1S/C22H15N5OS/c1-2-6-20-19(5-1)27-22(29-20)26-16-7-9-17(10-8-16)28-21-18(4-3-11-25-21)15-12-23-14-24-13-15/h1-14H,(H,26,27)
InChIKeyYOWZEYPLKGYSSF-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.68
Rot. Bonds5

About N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327094) has the molecular formula C22H15N5OS and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327094
Molecular FormulaC22H15N5OS
Molecular Weight397.46 g/mol
Exact Mass397.10
IUPAC NameN-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2cncnc2)c1
InChIInChI=1S/C22H15N5OS/c1-2-6-20-19(5-1)27-22(29-20)26-16-7-9-17(10-8-16)28-21-18(4-3-11-25-21)15-12-23-14-24-13-15/h1-14H,(H,26,27)
InChIKeyYOWZEYPLKGYSSF-UHFFFAOYSA-N
XLogP5.68
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327094) is N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2cncnc2)c1.
What is the InChIKey of N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is YOWZEYPLKGYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5OS/c1-2-6-20-19(5-1)27-22(29-20)26-16-7-9-17(10-8-16)28-21-18(4-3-11-25-21)15-12-23-14-24-13-15/h1-14H,(H,26,27).
What are the key properties of N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 397.46 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).