[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C18H20N4O3 — CID 129487897

IUPAC[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCCC[C@H]2c2ncn[nH]2)oc2ccccc12
InChIInChI=1S/C18H20N4O3/c1-24-10-13-12-6-2-3-8-15(12)25-16(13)18(23)22-9-5-4-7-14(22)17-19-11-20-21-17/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyQDZLIDGKJDMQOF-AWEZNQCLSA-N
MW340.38 g/mol
LogP3.06
Rot. Bonds4

About [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 129487897) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID129487897
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCOCc1c(C(=O)N2CCCC[C@H]2c2ncn[nH]2)oc2ccccc12
InChIInChI=1S/C18H20N4O3/c1-24-10-13-12-6-2-3-8-15(12)25-16(13)18(23)22-9-5-4-7-14(22)17-19-11-20-21-17/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyQDZLIDGKJDMQOF-AWEZNQCLSA-N
XLogP3.06
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 97254701
[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95342641
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078263
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
(2R)-N-benzyl-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97346259
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 17408892
1H-indol-4-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75446127
3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one
CID 136519751
2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55641422

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 129487897) is [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is COCc1c(C(=O)N2CCCC[C@H]2c2ncn[nH]2)oc2ccccc12.
What is the InChIKey of [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is QDZLIDGKJDMQOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-24-10-13-12-6-2-3-8-15(12)25-16(13)18(23)22-9-5-4-7-14(22)17-19-11-20-21-17/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 340.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129487897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).