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

C23H17N5O2S — CID 46214540

IUPACN-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1ncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C23H17N5O2S/c1-29-22-25-13-15(14-26-22)18-5-4-12-24-21(18)30-17-10-8-16(9-11-17)27-23-28-19-6-2-3-7-20(19)31-23/h2-14H,1H3,(H,27,28)
InChIKeySOWSXUJQUPWFMR-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.69
Rot. Bonds6

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

N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 46214540) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID46214540
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC NameN-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1ncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C23H17N5O2S/c1-29-22-25-13-15(14-26-22)18-5-4-12-24-21(18)30-17-10-8-16(9-11-17)27-23-28-19-6-2-3-7-20(19)31-23/h2-14H,1H3,(H,27,28)
InChIKeySOWSXUJQUPWFMR-UHFFFAOYSA-N
XLogP5.69
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 46214540) is N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is COc1ncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.
What is the InChIKey of N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is SOWSXUJQUPWFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-29-22-25-13-15(14-26-22)18-5-4-12-24-21(18)30-17-10-8-16(9-11-17)27-23-28-19-6-2-3-7-20(19)31-23/h2-14H,1H3,(H,27,28).
What are the key properties of N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 427.49 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46214540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).