[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone

C19H24N4O2 — CID 100850627

IUPAC[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3Oc4ccccc4[C@@H]3C)C2)n1
InChIInChI=1S/C19H24N4O2/c1-12-16-8-4-5-9-17(16)25-18(12)19(24)22-10-6-7-15(11-22)23-14(3)20-13(2)21-23/h4-5,8-9,12,15,18H,6-7,10-11H2,1-3H3/t12-,15+,18+/m0/s1
InChIKeyRVFINWKZZPIDIS-WBHUJUFNSA-N
MW340.43 g/mol
LogP2.62
Rot. Bonds2

About [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone

[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 100850627) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID100850627
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3Oc4ccccc4[C@@H]3C)C2)n1
InChIInChI=1S/C19H24N4O2/c1-12-16-8-4-5-9-17(16)25-18(12)19(24)22-10-6-7-15(11-22)23-14(3)20-13(2)21-23/h4-5,8-9,12,15,18H,6-7,10-11H2,1-3H3/t12-,15+,18+/m0/s1
InChIKeyRVFINWKZZPIDIS-WBHUJUFNSA-N
XLogP2.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

[(4S)-3,4-dihydro-2H-chromen-4-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95737284
(3-methyl-2,3-dihydro-1-benzofuran-2-yl)-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 86787087
[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95771104
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 95736983
(3-methyl-2,3-dihydro-1-benzofuran-2-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 71930782
[(3R)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 98767778
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736942
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95737234
(2R)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 95736839
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 100850627) is [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone is Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3Oc4ccccc4[C@@H]3C)C2)n1.
What is the InChIKey of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is RVFINWKZZPIDIS-WBHUJUFNSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12-16-8-4-5-9-17(16)25-18(12)19(24)22-10-6-7-15(11-22)23-14(3)20-13(2)21-23/h4-5,8-9,12,15,18H,6-7,10-11H2,1-3H3/t12-,15+,18+/m0/s1.
What are the key properties of [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone?
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 100850627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).