6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid

C25H31FN4O4S — CID 87184473

IUPAC6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)Cn1c(N)nc2ccc(-c3oc(C(C)(C)C)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O
InChIInChI=1S/C24H27FN4O.CH4O3S/c1-14(2)13-29-19-12-16(8-11-18(19)27-23(29)26)21-20(15-6-9-17(25)10-7-15)28-22(30-21)24(3,4)5;1-5(2,3)4/h6-12,14H,13H2,1-5H3,(H2,26,27);1H3,(H,2,3,4)
InChIKeyYIIUPTFUEUFGQZ-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.54
Rot. Bonds4

About 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid

6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid (PubChem CID 87184473) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid
PubChem CID87184473
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)Cn1c(N)nc2ccc(-c3oc(C(C)(C)C)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O
InChIInChI=1S/C24H27FN4O.CH4O3S/c1-14(2)13-29-19-12-16(8-11-18(19)27-23(29)26)21-20(15-6-9-17(25)10-7-15)28-22(30-21)24(3,4)5;1-5(2,3)4/h6-12,14H,13H2,1-5H3,(H2,26,27);1H3,(H,2,3,4)
InChIKeyYIIUPTFUEUFGQZ-UHFFFAOYSA-N
XLogP5.54
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid (CID 87184473) is 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid is CC(C)Cn1c(N)nc2ccc(-c3oc(C(C)(C)C)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.
What is the InChIKey of 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid?
The InChIKey is YIIUPTFUEUFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O.CH4O3S/c1-14(2)13-29-19-12-16(8-11-18(19)27-23(29)26)21-20(15-6-9-17(25)10-7-15)28-22(30-21)24(3,4)5;1-5(2,3)4/h6-12,14H,13H2,1-5H3,(H2,26,27);1H3,(H,2,3,4).
What are the key properties of 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid?
6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid has a molecular weight of 502.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 87184473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).