3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

C23H28N6O3 — CID 66555279

IUPAC3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(c3nnc(-c4cc(C)nn4C)o3)CC1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-14-11-20(28(3)26-14)22-25-24-21(32-22)16-7-5-15(6-8-16)13-29-19-12-17(31-4)9-10-18(19)27(2)23(29)30/h9-12,15-16H,5-8,13H2,1-4H3
InChIKeyXQORHTBZCIQGPG-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.41
Rot. Bonds5

About 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 66555279) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID66555279
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(c3nnc(-c4cc(C)nn4C)o3)CC1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-14-11-20(28(3)26-14)22-25-24-21(32-22)16-7-5-15(6-8-16)13-29-19-12-17(31-4)9-10-18(19)27(2)23(29)30/h9-12,15-16H,5-8,13H2,1-4H3
InChIKeyXQORHTBZCIQGPG-UHFFFAOYSA-N
XLogP3.41
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 66555279) is 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(c3nnc(-c4cc(C)nn4C)o3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is XQORHTBZCIQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-14-11-20(28(3)26-14)22-25-24-21(32-22)16-7-5-15(6-8-16)13-29-19-12-17(31-4)9-10-18(19)27(2)23(29)30/h9-12,15-16H,5-8,13H2,1-4H3.
What are the key properties of 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 436.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 66555279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).