1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine

C22H21N3OS — CID 86695319

IUPAC1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine
SMILESCN1CCC(/N=C(\c2cc3ccccc3o2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H21N3OS/c1-25-12-10-16(11-13-25)23-21(19-14-15-6-2-4-8-18(15)26-19)22-24-17-7-3-5-9-20(17)27-22/h2-9,14,16H,10-13H2,1H3/b23-21+
InChIKeyHIUNUXHYVOSLTF-XTQSDGFTSA-N
MW375.50 g/mol
LogP4.97
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine

1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine (PubChem CID 86695319) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine
PubChem CID86695319
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine
SMILESCN1CCC(/N=C(\c2cc3ccccc3o2)c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H21N3OS/c1-25-12-10-16(11-13-25)23-21(19-14-15-6-2-4-8-18(15)26-19)22-24-17-7-3-5-9-20(17)27-22/h2-9,14,16H,10-13H2,1H3/b23-21+
InChIKeyHIUNUXHYVOSLTF-XTQSDGFTSA-N
XLogP4.97
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 2331299
1-benzofuran-2-yl-(4-methylpiperazin-1-yl)methanimine
CID 55158441
2-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 67452528
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 119122823
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 9400529
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
4-[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 86265623
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
4-[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156264
N-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119104098
3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]aniline
CID 56948113

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine?
The IUPAC name of 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine (CID 86695319) is 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine is CN1CCC(/N=C(\c2cc3ccccc3o2)c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine?
The InChIKey is HIUNUXHYVOSLTF-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-25-12-10-16(11-13-25)23-21(19-14-15-6-2-4-8-18(15)26-19)22-24-17-7-3-5-9-20(17)27-22/h2-9,14,16H,10-13H2,1H3/b23-21+.
What are the key properties of 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine?
1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine has a molecular weight of 375.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine is sourced from PubChem (CID 86695319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).