[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone

C21H25N5O2 — CID 45192228

IUPAC[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone
SMILESCc1cccc(-c2ccc(C(=O)N3CCCC(Cn4cc(CN)nn4)C3)o2)c1
InChIInChI=1S/C21H25N5O2/c1-15-4-2-6-17(10-15)19-7-8-20(28-19)21(27)25-9-3-5-16(12-25)13-26-14-18(11-22)23-24-26/h2,4,6-8,10,14,16H,3,5,9,11-13,22H2,1H3
InChIKeyWZAPNLGZRVESFI-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.86
Rot. Bonds5

About [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone

[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone (PubChem CID 45192228) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone
PubChem CID45192228
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone
SMILESCc1cccc(-c2ccc(C(=O)N3CCCC(Cn4cc(CN)nn4)C3)o2)c1
InChIInChI=1S/C21H25N5O2/c1-15-4-2-6-17(10-15)19-7-8-20(28-19)21(27)25-9-3-5-16(12-25)13-26-14-18(11-22)23-24-26/h2,4,6-8,10,14,16H,3,5,9,11-13,22H2,1H3
InChIKeyWZAPNLGZRVESFI-UHFFFAOYSA-N
XLogP2.86
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone with MolForge

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Related Compounds

[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 31192928
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[(3S)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 31053519
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
CID 97132287
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 45210866
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
(E)-1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)prop-2-en-1-one
CID 138624381
[5-(3-aminophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 91679685
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200
[1-[[(3S)-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 31224091
1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56723128
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 45233859

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone?
The IUPAC name of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone (CID 45192228) is [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone.
What is the SMILES notation for [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone?
The canonical SMILES for [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone is Cc1cccc(-c2ccc(C(=O)N3CCCC(Cn4cc(CN)nn4)C3)o2)c1.
What is the InChIKey of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone?
The InChIKey is WZAPNLGZRVESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-4-2-6-17(10-15)19-7-8-20(28-19)21(27)25-9-3-5-16(12-25)13-26-14-18(11-22)23-24-26/h2,4,6-8,10,14,16H,3,5,9,11-13,22H2,1H3.
What are the key properties of [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone?
[3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-(3-methylphenyl)furan-2-yl]methanone is sourced from PubChem (CID 45192228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).