6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole

C21H25ClN4O3 — CID 504454

IUPAC6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
SMILESCCOc1nc2ccc(OCCC3CCN(c4cc(C)c(Cl)nn4)CC3)cc2o1
InChIInChI=1S/C21H25ClN4O3/c1-3-27-21-23-17-5-4-16(13-18(17)29-21)28-11-8-15-6-9-26(10-7-15)19-12-14(2)20(22)25-24-19/h4-5,12-13,15H,3,6-11H2,1-2H3
InChIKeyHUQDXGSVNCLRSO-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.66
Rot. Bonds7

About 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole

6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole (PubChem CID 504454) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole.

Molecular Properties

Compound Name6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
PubChem CID504454
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
SMILESCCOc1nc2ccc(OCCC3CCN(c4cc(C)c(Cl)nn4)CC3)cc2o1
InChIInChI=1S/C21H25ClN4O3/c1-3-27-21-23-17-5-4-16(13-18(17)29-21)28-11-8-15-6-9-26(10-7-15)19-12-14(2)20(22)25-24-19/h4-5,12-13,15H,3,6-11H2,1-2H3
InChIKeyHUQDXGSVNCLRSO-UHFFFAOYSA-N
XLogP4.66
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole?
The IUPAC name of 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole (CID 504454) is 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole.
What is the SMILES notation for 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole?
The canonical SMILES for 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole is CCOc1nc2ccc(OCCC3CCN(c4cc(C)c(Cl)nn4)CC3)cc2o1.
What is the InChIKey of 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole?
The InChIKey is HUQDXGSVNCLRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-3-27-21-23-17-5-4-16(13-18(17)29-21)28-11-8-15-6-9-26(10-7-15)19-12-14(2)20(22)25-24-19/h4-5,12-13,15H,3,6-11H2,1-2H3.
What are the key properties of 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole?
6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole has a molecular weight of 416.91 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole is sourced from PubChem (CID 504454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).