3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid

C21H28N4O7S — CID 67025069

IUPAC3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid
SMILESCCOc1onc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12.O=S(=O)(O)O
InChIInChI=1S/C21H26N4O3.H2O4S/c1-3-26-21-18-6-5-17(14-19(18)24-28-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;(H2,1,2,3,4)
InChIKeyCVYJWTWTLBSLAX-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.36
Rot. Bonds7

About 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid

3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid (PubChem CID 67025069) has the molecular formula C21H28N4O7S and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid.

Molecular Properties

Compound Name3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid
PubChem CID67025069
Molecular FormulaC21H28N4O7S
Molecular Weight480.54 g/mol
Exact Mass480.17
IUPAC Name3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid
SMILESCCOc1onc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12.O=S(=O)(O)O
InChIInChI=1S/C21H26N4O3.H2O4S/c1-3-26-21-18-6-5-17(14-19(18)24-28-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;(H2,1,2,3,4)
InChIKeyCVYJWTWTLBSLAX-UHFFFAOYSA-N
XLogP3.36
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
CID 504457
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid
CID 67234865
2-methyl-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazol-3-one
CID 58902198
2-ethylsulfanyl-5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,3-benzothiazole
CID 504444
5-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-propoxy-1,3-benzothiazole
CID 504445
5-[4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 15045183
5-[4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-3-pentyl-1,2,4-oxadiazole
CID 15045185
6-[2-[1-(6-chloro-5-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2-ethoxy-1,3-benzoxazole
CID 504454
3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propan-1-ol
CID 19773570
4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy]benzoic acid
CID 19748270
3-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341352
3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole
CID 118591317

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid?
The IUPAC name of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid (CID 67025069) is 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid.
What is the SMILES notation for 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid?
The canonical SMILES for 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid is CCOc1onc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12.O=S(=O)(O)O.
What is the InChIKey of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid?
The InChIKey is CVYJWTWTLBSLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.H2O4S/c1-3-26-21-18-6-5-17(14-19(18)24-28-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid?
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid has a molecular weight of 480.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2,1-benzoxazole;sulfuric acid is sourced from PubChem (CID 67025069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).