3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one

C19H24N6O2 — CID 95218585

IUPAC3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n[nH]c1=O
InChIInChI=1S/C19H24N6O2/c1-2-25-18(22-23-19(25)27)13-6-5-11-24(12-13)17(26)10-9-16-20-14-7-3-4-8-15(14)21-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,21)(H,23,27)/t13-/m1/s1
InChIKeyBKLMBEYFGBFFEX-CYBMUJFWSA-N
MW368.44 g/mol
LogP1.81
Rot. Bonds5

About 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 95218585) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID95218585
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n[nH]c1=O
InChIInChI=1S/C19H24N6O2/c1-2-25-18(22-23-19(25)27)13-6-5-11-24(12-13)17(26)10-9-16-20-14-7-3-4-8-15(14)21-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,21)(H,23,27)/t13-/m1/s1
InChIKeyBKLMBEYFGBFFEX-CYBMUJFWSA-N
XLogP1.81
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-[(3S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136722535
3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 42653271
3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95228814
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 125017351
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124951832
1-[3-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 56702577
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
1-[4-(1H-benzimidazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 167903187
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 95218585) is 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)n[nH]c1=O.
What is the InChIKey of 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is BKLMBEYFGBFFEX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-2-25-18(22-23-19(25)27)13-6-5-11-24(12-13)17(26)10-9-16-20-14-7-3-4-8-15(14)21-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,21)(H,23,27)/t13-/m1/s1.
What are the key properties of 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 368.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95218585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).