[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate

C21H17N5O4S — CID 89075218

About [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate

[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate (PubChem CID 89075218) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
• PubChem CID: 89075218
• Molecular Formula: C21H17N5O4S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.10
• IUPAC Name: [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
• SMILES: O=C(O)OC1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
• InChI: InChI=1S/C21H17N5O4S/c27-21(28)30-15-11-26(12-15)18-19(23-10-9-22-18)29-14-7-5-13(6-8-14)24-20-25-16-3-1-2-4-17(16)31-20/h1-10,15H,11-12H2,(H,24,25)(H,27,28)
• InChIKey: RURVNIWGOMASPR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate?

The IUPAC name of [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate (CID 89075218) is [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate?

The canonical SMILES for [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate is O=C(O)OC1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.

What is the InChIKey of [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate?

The InChIKey is RURVNIWGOMASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-21(28)30-15-11-26(12-15)18-19(23-10-9-22-18)29-14-7-5-13(6-8-14)24-20-25-16-3-1-2-4-17(16)31-20/h1-10,15H,11-12H2,(H,24,25)(H,27,28).

What are the key properties of [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate?

[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 435.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 89075218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).