5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine

C17H13BrFN5O — CID 58324322

IUPAC5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Br)ccc1Cc1c(-c2nnc(N)o2)cc2[nH]cnc2c1F
InChIInChI=1S/C17H13BrFN5O/c1-8-4-10(18)3-2-9(8)5-11-12(16-23-24-17(20)25-16)6-13-15(14(11)19)22-7-21-13/h2-4,6-7H,5H2,1H3,(H2,20,24)(H,21,22)
InChIKeyVHDZZKFAEAUZNE-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.00
Rot. Bonds3

About 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine

5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 58324322) has the molecular formula C17H13BrFN5O and a molecular weight of 402.23 g/mol. Its IUPAC name is 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
PubChem CID58324322
Molecular FormulaC17H13BrFN5O
Molecular Weight402.23 g/mol
Exact Mass401.03
IUPAC Name5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Br)ccc1Cc1c(-c2nnc(N)o2)cc2[nH]cnc2c1F
InChIInChI=1S/C17H13BrFN5O/c1-8-4-10(18)3-2-9(8)5-11-12(16-23-24-17(20)25-16)6-13-15(14(11)19)22-7-21-13/h2-4,6-7H,5H2,1H3,(H2,20,24)(H,21,22)
InChIKeyVHDZZKFAEAUZNE-UHFFFAOYSA-N
XLogP4.00
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine (CID 58324322) is 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine is Cc1cc(Br)ccc1Cc1c(-c2nnc(N)o2)cc2[nH]cnc2c1F.
What is the InChIKey of 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VHDZZKFAEAUZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN5O/c1-8-4-10(18)3-2-9(8)5-11-12(16-23-24-17(20)25-16)6-13-15(14(11)19)22-7-21-13/h2-4,6-7H,5H2,1H3,(H2,20,24)(H,21,22).
What are the key properties of 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 402.23 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 58324322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).