N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C26H22N6O2S — CID 59351186

IUPACN-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc(Oc4nccnc4-c4ccc(N5CCOCC5)nc4)cc3)nc2c1
InChIInChI=1S/C26H22N6O2S/c1-2-4-22-21(3-1)31-26(35-22)30-19-6-8-20(9-7-19)34-25-24(27-11-12-28-25)18-5-10-23(29-17-18)32-13-15-33-16-14-32/h1-12,17H,13-16H2,(H,30,31)
InChIKeyAOBDSAPMYHFWOL-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.52
Rot. Bonds6

About N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 59351186) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID59351186
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC NameN-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc(Oc4nccnc4-c4ccc(N5CCOCC5)nc4)cc3)nc2c1
InChIInChI=1S/C26H22N6O2S/c1-2-4-22-21(3-1)31-26(35-22)30-19-6-8-20(9-7-19)34-25-24(27-11-12-28-25)18-5-10-23(29-17-18)32-13-15-33-16-14-32/h1-12,17H,13-16H2,(H,30,31)
InChIKeyAOBDSAPMYHFWOL-UHFFFAOYSA-N
XLogP5.52
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 59351186) is N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is c1ccc2sc(Nc3ccc(Oc4nccnc4-c4ccc(N5CCOCC5)nc4)cc3)nc2c1.
What is the InChIKey of N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is AOBDSAPMYHFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-2-4-22-21(3-1)31-26(35-22)30-19-6-8-20(9-7-19)34-25-24(27-11-12-28-25)18-5-10-23(29-17-18)32-13-15-33-16-14-32/h1-12,17H,13-16H2,(H,30,31).
What are the key properties of N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 482.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-morpholin-4-yl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59351186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).