[1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol

C23H23N5O3 — CID 71461384

IUPAC[1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C23H23N5O3/c29-15-16-9-13-28(14-10-16)21-22(25-12-11-24-21)30-18-7-5-17(6-8-18)26-23-27-19-3-1-2-4-20(19)31-23/h1-8,11-12,16,29H,9-10,13-15H2,(H,26,27)
InChIKeyGSPPBEDIAJRJPI-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.36
Rot. Bonds6

About [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol

[1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol (PubChem CID 71461384) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
PubChem CID71461384
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name[1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C23H23N5O3/c29-15-16-9-13-28(14-10-16)21-22(25-12-11-24-21)30-18-7-5-17(6-8-18)26-23-27-19-3-1-2-4-20(19)31-23/h1-8,11-12,16,29H,9-10,13-15H2,(H,26,27)
InChIKeyGSPPBEDIAJRJPI-UHFFFAOYSA-N
XLogP4.36
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol (CID 71461384) is [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol is OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol?
The InChIKey is GSPPBEDIAJRJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-15-16-9-13-28(14-10-16)21-22(25-12-11-24-21)30-18-7-5-17(6-8-18)26-23-27-19-3-1-2-4-20(19)31-23/h1-8,11-12,16,29H,9-10,13-15H2,(H,26,27).
What are the key properties of [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol?
[1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol has a molecular weight of 417.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(1,3-benzoxazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 71461384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).