1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid

C25H28N6O3 — CID 171342931

IUPAC1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid
SMILESCc1noc(-c2ccc(CCN3CCC(Nc4nc5cc(C(=O)O)ccc5n4C)CC3)cc2)n1
InChIInChI=1S/C25H28N6O3/c1-16-26-23(34-29-16)18-5-3-17(4-6-18)9-12-31-13-10-20(11-14-31)27-25-28-21-15-19(24(32)33)7-8-22(21)30(25)2/h3-8,15,20H,9-14H2,1-2H3,(H,27,28)(H,32,33)
InChIKeyNXIQOYNGYHAWKY-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.75
Rot. Bonds7

About 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid

1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 171342931) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID171342931
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid
SMILESCc1noc(-c2ccc(CCN3CCC(Nc4nc5cc(C(=O)O)ccc5n4C)CC3)cc2)n1
InChIInChI=1S/C25H28N6O3/c1-16-26-23(34-29-16)18-5-3-17(4-6-18)9-12-31-13-10-20(11-14-31)27-25-28-21-15-19(24(32)33)7-8-22(21)30(25)2/h3-8,15,20H,9-14H2,1-2H3,(H,27,28)(H,32,33)
InChIKeyNXIQOYNGYHAWKY-UHFFFAOYSA-N
XLogP3.75
TPSA109.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile
CID 171345597
1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
CID 91589765
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzamide
CID 112822743
N-[1-(2-phenylethyl)piperidin-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 119043011
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39581438
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 78853637
4-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]benzamide
CID 143233457
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 133383380
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 39950040
5-propan-2-yl-N-[1-(2-pyridin-4-ylethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 119043018
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)benzimidazol-1-yl]benzoic acid
CID 167061894

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid (CID 171342931) is 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid is Cc1noc(-c2ccc(CCN3CCC(Nc4nc5cc(C(=O)O)ccc5n4C)CC3)cc2)n1.
What is the InChIKey of 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is NXIQOYNGYHAWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-26-23(34-29-16)18-5-3-17(4-6-18)9-12-31-13-10-20(11-14-31)27-25-28-21-15-19(24(32)33)7-8-22(21)30(25)2/h3-8,15,20H,9-14H2,1-2H3,(H,27,28)(H,32,33).
What are the key properties of 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid?
1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 460.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]piperidin-4-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171342931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).