1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C19H24N6O — CID 97123728

IUPAC1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCC[C@H](Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H24N6O/c1-24-13-20-23-18(24)8-9-19(26)25-10-4-5-14(12-25)11-17-21-15-6-2-3-7-16(15)22-17/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyIFICBUTYFUGGPL-CQSZACIVSA-N
MW352.44 g/mol
LogP2.11
Rot. Bonds5

About 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 97123728) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID97123728
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCC[C@H](Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H24N6O/c1-24-13-20-23-18(24)8-9-19(26)25-10-4-5-14(12-25)11-17-21-15-6-2-3-7-16(15)22-17/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyIFICBUTYFUGGPL-CQSZACIVSA-N
XLogP2.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
3-(1H-benzimidazol-2-yl)-1-[3-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]propan-1-one
CID 91918654
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 97123728) is 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is Cn1cnnc1CCC(=O)N1CCC[C@H](Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is IFICBUTYFUGGPL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N6O/c1-24-13-20-23-18(24)8-9-19(26)25-10-4-5-14(12-25)11-17-21-15-6-2-3-7-16(15)22-17/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 97123728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).