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

C26H34N6O3 — CID 66555450

IUPAC3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(c3nnc(-c4cc(C)n(C(C)(C)C)n4)o3)CC1)c(=O)n2C
InChIInChI=1S/C26H34N6O3/c1-16-13-20(29-32(16)26(2,3)4)24-28-27-23(35-24)18-9-7-17(8-10-18)15-31-22-14-19(34-6)11-12-21(22)30(5)25(31)33/h11-14,17-18H,7-10,15H2,1-6H3
InChIKeyZTCDYYUGORQPLW-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.63
Rot. Bonds5

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

3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 66555450) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID66555450
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(c3nnc(-c4cc(C)n(C(C)(C)C)n4)o3)CC1)c(=O)n2C
InChIInChI=1S/C26H34N6O3/c1-16-13-20(29-32(16)26(2,3)4)24-28-27-23(35-24)18-9-7-17(8-10-18)15-31-22-14-19(34-6)11-12-21(22)30(5)25(31)33/h11-14,17-18H,7-10,15H2,1-6H3
InChIKeyZTCDYYUGORQPLW-UHFFFAOYSA-N
XLogP4.63
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 66555450) is 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-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-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(c3nnc(-c4cc(C)n(C(C)(C)C)n4)o3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is ZTCDYYUGORQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-16-13-20(29-32(16)26(2,3)4)24-28-27-23(35-24)18-9-7-17(8-10-18)15-31-22-14-19(34-6)11-12-21(22)30(5)25(31)33/h11-14,17-18H,7-10,15H2,1-6H3.
What are the key properties of 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 478.60 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(1-tert-butyl-5-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 66555450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).