2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C21H23N7O — CID 123187322

IUPAC2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CNc2ccccc21)N1CCCC(c2nc(-c3cccnc3)n[nH]2)C1
InChIInChI=1S/C21H23N7O/c29-19(13-28-14-23-17-7-1-2-8-18(17)28)27-10-4-6-16(12-27)21-24-20(25-26-21)15-5-3-9-22-11-15/h1-3,5,7-9,11,16,23H,4,6,10,12-14H2,(H,24,25,26)
InChIKeyWMPNHGZEBSWZFF-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.46
Rot. Bonds4

About 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 123187322) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID123187322
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CN1CNc2ccccc21)N1CCCC(c2nc(-c3cccnc3)n[nH]2)C1
InChIInChI=1S/C21H23N7O/c29-19(13-28-14-23-17-7-1-2-8-18(17)28)27-10-4-6-16(12-27)21-24-20(25-26-21)15-5-3-9-22-11-15/h1-3,5,7-9,11,16,23H,4,6,10,12-14H2,(H,24,25,26)
InChIKeyWMPNHGZEBSWZFF-UHFFFAOYSA-N
XLogP2.46
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
(4-piperidin-1-ylphenyl)-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 16669713
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
2-cyclopentyl-1-[(3S)-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111158
3-[5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 53192083
3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 53192073
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
3-[5-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 53192076
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110239994
[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 123187322) is 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is O=C(CN1CNc2ccccc21)N1CCCC(c2nc(-c3cccnc3)n[nH]2)C1.
What is the InChIKey of 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is WMPNHGZEBSWZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c29-19(13-28-14-23-17-7-1-2-8-18(17)28)27-10-4-6-16(12-27)21-24-20(25-26-21)15-5-3-9-22-11-15/h1-3,5,7-9,11,16,23H,4,6,10,12-14H2,(H,24,25,26).
What are the key properties of 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 389.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 123187322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).