1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

C25H28N6O — CID 118682929

IUPAC1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCn1cc(-c2ccc3c(c2)ncn3CC2CCN(C(=O)CCc3ccccc3)CC2)nn1
InChIInChI=1S/C25H28N6O/c1-29-17-23(27-28-29)21-8-9-24-22(15-21)26-18-31(24)16-20-11-13-30(14-12-20)25(32)10-7-19-5-3-2-4-6-19/h2-6,8-9,15,17-18,20H,7,10-14,16H2,1H3
InChIKeyAWIXVGNCKKGWBH-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118682929) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID118682929
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCn1cc(-c2ccc3c(c2)ncn3CC2CCN(C(=O)CCc3ccccc3)CC2)nn1
InChIInChI=1S/C25H28N6O/c1-29-17-23(27-28-29)21-8-9-24-22(15-21)26-18-31(24)16-20-11-13-30(14-12-20)25(32)10-7-19-5-3-2-4-6-19/h2-6,8-9,15,17-18,20H,7,10-14,16H2,1H3
InChIKeyAWIXVGNCKKGWBH-UHFFFAOYSA-N
XLogP3.70
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 18928760
7-ethyl-3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 142552008
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
CID 145005747
1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354977
1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354885
3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
CID 67619627
5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one
CID 157395477
cyclohexyl-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;cyclohexyl-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;2,2-dimethyl-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 157083586
3-(4-methoxyphenyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 90493537
3-(1-methyltriazol-4-yl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 136553253
4-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]butan-1-one
CID 118676614
cyclopentyl-[4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 118674355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 118682929) is 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is Cn1cc(-c2ccc3c(c2)ncn3CC2CCN(C(=O)CCc3ccccc3)CC2)nn1.
What is the InChIKey of 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is AWIXVGNCKKGWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-29-17-23(27-28-29)21-8-9-24-22(15-21)26-18-31(24)16-20-11-13-30(14-12-20)25(32)10-7-19-5-3-2-4-6-19/h2-6,8-9,15,17-18,20H,7,10-14,16H2,1H3.
What are the key properties of 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 428.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118682929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).