5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine

C44H28N12O2S2 — CID 89075237

IUPAC5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
SMILESN#Cc1ccc(-c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.c1ccc2sc(Nc3ccc(Oc4nccnc4-c4cncnc4)cc3)nc2c1
InChIInChI=1S/C23H14N6OS.C21H14N6OS/c24-13-17-6-5-15(14-27-17)21-22(26-12-11-25-21)30-18-9-7-16(8-10-18)28-23-29-19-3-1-2-4-20(19)31-23;1-2-4-18-17(3-1)27-21(29-18)26-15-5-7-16(8-6-15)28-20-19(24-9-10-25-20)14-11-22-13-23-12-14/h1-12,14H,(H,28,29);1-13H,(H,26,27)
InChIKeyIWEVCNNWMFEVKS-UHFFFAOYSA-N
MW820.92 g/mol
LogP10.64
Rot. Bonds10

About 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine

5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 89075237) has the molecular formula C44H28N12O2S2 and a molecular weight of 820.92 g/mol. Its IUPAC name is 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID89075237
Molecular FormulaC44H28N12O2S2
Molecular Weight820.92 g/mol
Exact Mass820.19
IUPAC Name5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
SMILESN#Cc1ccc(-c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.c1ccc2sc(Nc3ccc(Oc4nccnc4-c4cncnc4)cc3)nc2c1
InChIInChI=1S/C23H14N6OS.C21H14N6OS/c24-13-17-6-5-15(14-27-17)21-22(26-12-11-25-21)30-18-9-7-16(8-10-18)28-23-29-19-3-1-2-4-20(19)31-23;1-2-4-18-17(3-1)27-21(29-18)26-15-5-7-16(8-6-15)28-20-19(24-9-10-25-20)14-11-22-13-23-12-14/h1-12,14H,(H,28,29);1-13H,(H,26,27)
InChIKeyIWEVCNNWMFEVKS-UHFFFAOYSA-N
XLogP10.64
TPSA182.32 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine (CID 89075237) is 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine is N#Cc1ccc(-c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.c1ccc2sc(Nc3ccc(Oc4nccnc4-c4cncnc4)cc3)nc2c1.
What is the InChIKey of 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is IWEVCNNWMFEVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6OS.C21H14N6OS/c24-13-17-6-5-15(14-27-17)21-22(26-12-11-25-21)30-18-9-7-16(8-10-18)28-23-29-19-3-1-2-4-20(19)31-23;1-2-4-18-17(3-1)27-21(29-18)26-15-5-7-16(8-6-15)28-20-19(24-9-10-25-20)14-11-22-13-23-12-14/h1-12,14H,(H,28,29);1-13H,(H,26,27).
What are the key properties of 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine?
5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 820.92 g/mol, XLogP of 10.64, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile;N-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89075237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).