N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C24H16N6OS — CID 59351321

IUPACN-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc(Oc4nccnc4-c4cnc5[nH]ccc5c4)cc3)nc2c1
InChIInChI=1S/C24H16N6OS/c1-2-4-20-19(3-1)30-24(32-20)29-17-5-7-18(8-6-17)31-23-21(25-11-12-27-23)16-13-15-9-10-26-22(15)28-14-16/h1-14H,(H,26,28)(H,29,30)
InChIKeyATENDXXEJREQQT-UHFFFAOYSA-N
MW436.50 g/mol
LogP6.17
Rot. Bonds5

About N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 59351321) has the molecular formula C24H16N6OS and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID59351321
Molecular FormulaC24H16N6OS
Molecular Weight436.50 g/mol
Exact Mass436.11
IUPAC NameN-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(Nc3ccc(Oc4nccnc4-c4cnc5[nH]ccc5c4)cc3)nc2c1
InChIInChI=1S/C24H16N6OS/c1-2-4-20-19(3-1)30-24(32-20)29-17-5-7-18(8-6-17)31-23-21(25-11-12-27-23)16-13-15-9-10-26-22(15)28-14-16/h1-14H,(H,26,28)(H,29,30)
InChIKeyATENDXXEJREQQT-UHFFFAOYSA-N
XLogP6.17
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 59351321) is N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is c1ccc2sc(Nc3ccc(Oc4nccnc4-c4cnc5[nH]ccc5c4)cc3)nc2c1.
What is the InChIKey of N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is ATENDXXEJREQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6OS/c1-2-4-20-19(3-1)30-24(32-20)29-17-5-7-18(8-6-17)31-23-21(25-11-12-27-23)16-13-15-9-10-26-22(15)28-14-16/h1-14H,(H,26,28)(H,29,30).
What are the key properties of N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 436.50 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59351321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).