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

C24H18N6OS — CID 70893682

IUPAC3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1c1ccc(Oc2nccnc2-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C24H18N6OS/c25-24-30(19-3-1-2-4-20(19)32-24)17-5-7-18(8-6-17)31-23-21(26-11-12-28-23)16-13-15-9-10-27-22(15)29-14-16/h1-14,24H,25H2,(H,27,29)
InChIKeyABKMPIZNFGJYJJ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.30
Rot. Bonds4

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

3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 70893682) has the molecular formula C24H18N6OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine
PubChem CID70893682
Molecular FormulaC24H18N6OS
Molecular Weight438.52 g/mol
Exact Mass438.13
IUPAC Name3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1c1ccc(Oc2nccnc2-c2cnc3[nH]ccc3c2)cc1
InChIInChI=1S/C24H18N6OS/c25-24-30(19-3-1-2-4-20(19)32-24)17-5-7-18(8-6-17)31-23-21(26-11-12-28-23)16-13-15-9-10-27-22(15)29-14-16/h1-14,24H,25H2,(H,27,29)
InChIKeyABKMPIZNFGJYJJ-UHFFFAOYSA-N
XLogP5.30
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine (CID 70893682) is 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine is NC1Sc2ccccc2N1c1ccc(Oc2nccnc2-c2cnc3[nH]ccc3c2)cc1.
What is the InChIKey of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is ABKMPIZNFGJYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6OS/c25-24-30(19-3-1-2-4-20(19)32-24)17-5-7-18(8-6-17)31-23-21(26-11-12-28-23)16-13-15-9-10-27-22(15)29-14-16/h1-14,24H,25H2,(H,27,29).
What are the key properties of 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine?
3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 438.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 70893682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).