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

C21H17N5O4S — CID 89075218

IUPAC[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=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)
InChIKeyRURVNIWGOMASPR-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.51
Rot. Bonds6

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 CID89075218
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=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)
InChIKeyRURVNIWGOMASPR-UHFFFAOYSA-N
XLogP4.51
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).