3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

C21H23N5O — CID 133373838

IUPAC3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCC(c3nc4ccccc4o3)C2)c(C#N)c1CC
InChIInChI=1S/C21H23N5O/c1-3-15-16(12-22)20(25-24-17(15)4-2)26-11-7-8-14(13-26)21-23-18-9-5-6-10-19(18)27-21/h5-6,9-10,14H,3-4,7-8,11,13H2,1-2H3
InChIKeyHOKPMZUSYPSWOI-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.00
Rot. Bonds4

About 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile

3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133373838) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133373838
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCC(c3nc4ccccc4o3)C2)c(C#N)c1CC
InChIInChI=1S/C21H23N5O/c1-3-15-16(12-22)20(25-24-17(15)4-2)26-11-7-8-14(13-26)21-23-18-9-5-6-10-19(18)27-21/h5-6,9-10,14H,3-4,7-8,11,13H2,1-2H3
InChIKeyHOKPMZUSYPSWOI-UHFFFAOYSA-N
XLogP4.00
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-aminopiperidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80515008
5,6-diethyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 133363785
5,6-diethyl-3-(3-pyrazol-1-ylpiperidin-1-yl)pyridazine-4-carbonitrile
CID 133361030
5,6-diethyl-3-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133379097
3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-3-yl]-1,3-benzoxazole
CID 11689657
2-[1-(6-chloropyrazin-2-yl)piperidin-3-yl]-1,3-benzoxazole
CID 71978149
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 46402825
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
5,6-diethyl-3-(3-hydroxy-3-methylpiperidin-1-yl)pyridazine-4-carbonitrile
CID 115871295
ethyl 5-amino-3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 46444268

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile (CID 133373838) is 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CCCC(c3nc4ccccc4o3)C2)c(C#N)c1CC.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is HOKPMZUSYPSWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-3-15-16(12-22)20(25-24-17(15)4-2)26-11-7-8-14(13-26)21-23-18-9-5-6-10-19(18)27-21/h5-6,9-10,14H,3-4,7-8,11,13H2,1-2H3.
What are the key properties of 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133373838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).