1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol

C21H25N5O3 — CID 129257403

IUPAC1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
SMILESCC(O)c1ccncc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1
InChIInChI=1S/C21H25N5O3/c1-14(27)17-2-3-22-10-18(17)16-8-19-21(24-29-23-19)20(9-16)26-12-15(13-26)11-25-4-6-28-7-5-25/h2-3,8-10,14-15,27H,4-7,11-13H2,1H3
InChIKeyXZOQPBOVBZXIPT-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.11
Rot. Bonds5

About 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol

1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol (PubChem CID 129257403) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
PubChem CID129257403
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
SMILESCC(O)c1ccncc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1
InChIInChI=1S/C21H25N5O3/c1-14(27)17-2-3-22-10-18(17)16-8-19-21(24-29-23-19)20(9-16)26-12-15(13-26)11-25-4-6-28-7-5-25/h2-3,8-10,14-15,27H,4-7,11-13H2,1H3
InChIKeyXZOQPBOVBZXIPT-UHFFFAOYSA-N
XLogP2.11
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
The IUPAC name of 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol (CID 129257403) is 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol.
What is the SMILES notation for 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
The canonical SMILES for 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol is CC(O)c1ccncc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1.
What is the InChIKey of 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
The InChIKey is XZOQPBOVBZXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(27)17-2-3-22-10-18(17)16-8-19-21(24-29-23-19)20(9-16)26-12-15(13-26)11-25-4-6-28-7-5-25/h2-3,8-10,14-15,27H,4-7,11-13H2,1H3.
What are the key properties of 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol?
1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol has a molecular weight of 395.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol is sourced from PubChem (CID 129257403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).