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

C22H20N4O2S — CID 59327176

IUPACN-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C22H20N4O2S/c1-2-6-20-18(4-1)25-22(29-20)24-16-7-9-17(10-8-16)28-21-19(5-3-11-23-21)26-12-14-27-15-13-26/h1-11H,12-15H2,(H,24,25)
InChIKeyIYBQVHPASLEZNE-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.06
Rot. Bonds5

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

N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327176) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327176
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C22H20N4O2S/c1-2-6-20-18(4-1)25-22(29-20)24-16-7-9-17(10-8-16)28-21-19(5-3-11-23-21)26-12-14-27-15-13-26/h1-11H,12-15H2,(H,24,25)
InChIKeyIYBQVHPASLEZNE-UHFFFAOYSA-N
XLogP5.06
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327176) is N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(N2CCOCC2)c1.
What is the InChIKey of N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is IYBQVHPASLEZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-2-6-20-18(4-1)25-22(29-20)24-16-7-9-17(10-8-16)28-21-19(5-3-11-23-21)26-12-14-27-15-13-26/h1-11H,12-15H2,(H,24,25).
What are the key properties of N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 404.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-morpholin-4-yl-2-pyridinyl)oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).