3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole

C23H29N7O — CID 121293010

IUPAC3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(-c2c(C)nn(C)c2C)c2nc(N3CCN(C)CC3)[nH]c2c1
InChIInChI=1S/C23H29N7O/c1-13-20(15(3)29(6)26-13)18-11-17(21-14(2)27-31-16(21)4)12-19-22(18)25-23(24-19)30-9-7-28(5)8-10-30/h11-12H,7-10H2,1-6H3,(H,24,25)
InChIKeyURAJFEFRCICWPU-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.60
Rot. Bonds3

About 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole

3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole (PubChem CID 121293010) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
PubChem CID121293010
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(-c2c(C)nn(C)c2C)c2nc(N3CCN(C)CC3)[nH]c2c1
InChIInChI=1S/C23H29N7O/c1-13-20(15(3)29(6)26-13)18-11-17(21-14(2)27-31-16(21)4)12-19-22(18)25-23(24-19)30-9-7-28(5)8-10-30/h11-12H,7-10H2,1-6H3,(H,24,25)
InChIKeyURAJFEFRCICWPU-UHFFFAOYSA-N
XLogP3.60
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole (CID 121293010) is 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(-c2c(C)nn(C)c2C)c2nc(N3CCN(C)CC3)[nH]c2c1.
What is the InChIKey of 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The InChIKey is URAJFEFRCICWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-13-20(15(3)29(6)26-13)18-11-17(21-14(2)27-31-16(21)4)12-19-22(18)25-23(24-19)30-9-7-28(5)8-10-30/h11-12H,7-10H2,1-6H3,(H,24,25).
What are the key properties of 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole has a molecular weight of 419.53 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(4-methylpiperazin-1-yl)-7-(1,3,5-trimethylpyrazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 121293010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).