[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone

C23H24N4O2 — CID 127919418

IUPAC[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCCC4(C3)OCc3ccccc34)c2C)c1
InChIInChI=1S/C23H24N4O2/c1-16-7-5-9-19(13-16)27-17(2)21(24-25-27)22(28)26-12-6-11-23(15-26)20-10-4-3-8-18(20)14-29-23/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyORGFQXAYKXLDBJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.55
Rot. Bonds2

About [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone

[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone (PubChem CID 127919418) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
PubChem CID127919418
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCCC4(C3)OCc3ccccc34)c2C)c1
InChIInChI=1S/C23H24N4O2/c1-16-7-5-9-19(13-16)27-17(2)21(24-25-27)22(28)26-12-6-11-23(15-26)20-10-4-3-8-18(20)14-29-23/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyORGFQXAYKXLDBJ-UHFFFAOYSA-N
XLogP3.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
(1-ethyltriazol-4-yl)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
CID 136564929
(1-methoxyisoquinolin-3-yl)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
CID 127918025
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
CID 167977732
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
5-methyl-1-(3-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)triazole-4-carboxamide
CID 55881868
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120750171
N-cyclohexyl-N-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazine-1-sulfonamide
CID 55885108
pyrazolo[1,5-a]pyrimidin-3-yl(spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl)methanone
CID 127918005
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone?
The IUPAC name of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone (CID 127919418) is [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone?
The canonical SMILES for [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone is Cc1cccc(-n2nnc(C(=O)N3CCCC4(C3)OCc3ccccc34)c2C)c1.
What is the InChIKey of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone?
The InChIKey is ORGFQXAYKXLDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-16-7-5-9-19(13-16)27-17(2)21(24-25-27)22(28)26-12-6-11-23(15-26)20-10-4-3-8-18(20)14-29-23/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3.
What are the key properties of [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone?
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone has a molecular weight of 388.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(3-methylphenyl)triazol-4-yl]-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 127919418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).