1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone

C22H30N6O — CID 92628115

IUPAC1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(C)c1n[nH]c(CC(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)n1
InChIInChI=1S/C22H30N6O/c1-14(2)21-24-19(25-26-21)12-20(29)27-11-7-8-16(13-27)22-23-17-9-5-6-10-18(17)28(22)15(3)4/h5-6,9-10,14-16H,7-8,11-13H2,1-4H3,(H,24,25,26)/t16-/m0/s1
InChIKeyWFNKQMGTXZAXJL-INIZCTEOSA-N
MW394.52 g/mol
LogP3.81
Rot. Bonds5

About 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone

1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 92628115) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID92628115
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(C)c1n[nH]c(CC(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)n1
InChIInChI=1S/C22H30N6O/c1-14(2)21-24-19(25-26-21)12-20(29)27-11-7-8-16(13-27)22-23-17-9-5-6-10-18(17)28(22)15(3)4/h5-6,9-10,14-16H,7-8,11-13H2,1-4H3,(H,24,25,26)/t16-/m0/s1
InChIKeyWFNKQMGTXZAXJL-INIZCTEOSA-N
XLogP3.81
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone with MolForge

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Related Compounds

1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 46976077
2-(methylamino)-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]ethanone
CID 120704503
3-piperidin-4-yl-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119887269
(2R)-2-amino-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 119887256
[(2R)-piperidin-2-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 119887232
(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 95348209
cyclopenten-1-yl-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 102559687
2-methyl-3-(methylamino)-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119887263
3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 92626286
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 120636549
(5-ethyl-1H-imidazol-4-yl)-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 154844185
N-carbamoyl-2-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]acetamide
CID 95321353

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone (CID 92628115) is 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone is CC(C)c1n[nH]c(CC(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)n1.
What is the InChIKey of 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is WFNKQMGTXZAXJL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N6O/c1-14(2)21-24-19(25-26-21)12-20(29)27-11-7-8-16(13-27)22-23-17-9-5-6-10-18(17)28(22)15(3)4/h5-6,9-10,14-16H,7-8,11-13H2,1-4H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone?
1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 92628115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).