[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone

C19H22N4O2 — CID 95736616

IUPAC[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCC[C@H](n4cncn4)C3)oc12
InChIInChI=1S/C19H22N4O2/c1-12-6-7-13(2)17-16(12)14(3)18(25-17)19(24)22-8-4-5-15(9-22)23-11-20-10-21-23/h6-7,10-11,15H,4-5,8-9H2,1-3H3/t15-/m0/s1
InChIKeyRFEFYQGRHKZORF-HNNXBMFYSA-N
MW338.41 g/mol
LogP3.43
Rot. Bonds2

About [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone

[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone (PubChem CID 95736616) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
PubChem CID95736616
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCC[C@H](n4cncn4)C3)oc12
InChIInChI=1S/C19H22N4O2/c1-12-6-7-13(2)17-16(12)14(3)18(25-17)19(24)22-8-4-5-15(9-22)23-11-20-10-21-23/h6-7,10-11,15H,4-5,8-9H2,1-3H3/t15-/m0/s1
InChIKeyRFEFYQGRHKZORF-HNNXBMFYSA-N
XLogP3.43
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761382
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
(3S)-1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxamide
CID 94649811
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
(2-cyclopropylpyrimidin-4-yl)-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95767169
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736420
4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119239343
2-amino-2-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120668316
3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95283546
(3-pentan-3-yl-1,2-oxazol-5-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95776593
(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776589

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone (CID 95736616) is [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone is Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@H](n4cncn4)C3)oc12.
What is the InChIKey of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is RFEFYQGRHKZORF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-6-7-13(2)17-16(12)14(3)18(25-17)19(24)22-8-4-5-15(9-22)23-11-20-10-21-23/h6-7,10-11,15H,4-5,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 95736616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).