1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone

C22H19N5O2S — CID 58548580

IUPAC1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C22H19N5O2S/c1-13(28)17-7-6-14(12-25-17)20-21(24-9-8-23-20)29-16-10-15(11-16)26-22-27-18-4-2-3-5-19(18)30-22/h2-9,12,15-16H,10-11H2,1H3,(H,26,27)
InChIKeyVUFOBVJGCFZGHZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.37
Rot. Bonds6

About 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone

1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone (PubChem CID 58548580) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone
PubChem CID58548580
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1ccc(-c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C22H19N5O2S/c1-13(28)17-7-6-14(12-25-17)20-21(24-9-8-23-20)29-16-10-15(11-16)26-22-27-18-4-2-3-5-19(18)30-22/h2-9,12,15-16H,10-11H2,1H3,(H,26,27)
InChIKeyVUFOBVJGCFZGHZ-UHFFFAOYSA-N
XLogP4.37
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone (CID 58548580) is 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone is CC(=O)c1ccc(-c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)cn1.
What is the InChIKey of 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone?
The InChIKey is VUFOBVJGCFZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-13(28)17-7-6-14(12-25-17)20-21(24-9-8-23-20)29-16-10-15(11-16)26-22-27-18-4-2-3-5-19(18)30-22/h2-9,12,15-16H,10-11H2,1H3,(H,26,27).
What are the key properties of 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone?
1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone has a molecular weight of 417.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58548580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).