1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

C14H14N4O3 — CID 106407541

IUPAC1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1Cc1ncon1
InChIInChI=1S/C14H14N4O3/c1-8(2)13-16-12-9(14(19)20)4-3-5-10(12)18(13)6-11-15-7-21-17-11/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyKCOSVICBKZKPRU-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.29
Rot. Bonds4

About 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 106407541) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID106407541
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1Cc1ncon1
InChIInChI=1S/C14H14N4O3/c1-8(2)13-16-12-9(14(19)20)4-3-5-10(12)18(13)6-11-15-7-21-17-11/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyKCOSVICBKZKPRU-UHFFFAOYSA-N
XLogP2.29
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543992
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 106407505
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543951
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
1-(1,2,4-oxadiazol-3-ylmethyl)-4-propan-2-yloxybenzimidazol-2-amine
CID 106406074
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 106407541) is 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2n1Cc1ncon1.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is KCOSVICBKZKPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-8(2)13-16-12-9(14(19)20)4-3-5-10(12)18(13)6-11-15-7-21-17-11/h3-5,7-8H,6H2,1-2H3,(H,19,20).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106407541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).