6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine

C22H15ClN4O2 — CID 121264246

IUPAC6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc2nc(NC(c3ccccc3)c3nc(-c4ccccc4)no3)oc2c1
InChIInChI=1S/C22H15ClN4O2/c23-16-11-12-17-18(13-16)28-22(24-17)25-19(14-7-3-1-4-8-14)21-26-20(27-29-21)15-9-5-2-6-10-15/h1-13,19H,(H,24,25)
InChIKeyARMNMMLFJQJHJR-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.73
Rot. Bonds5

About 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine

6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 121264246) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine
PubChem CID121264246
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC Name6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc2nc(NC(c3ccccc3)c3nc(-c4ccccc4)no3)oc2c1
InChIInChI=1S/C22H15ClN4O2/c23-16-11-12-17-18(13-16)28-22(24-17)25-19(14-7-3-1-4-8-14)21-26-20(27-29-21)15-9-5-2-6-10-15/h1-13,19H,(H,24,25)
InChIKeyARMNMMLFJQJHJR-UHFFFAOYSA-N
XLogP5.73
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine (CID 121264246) is 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine is Clc1ccc2nc(NC(c3ccccc3)c3nc(-c4ccccc4)no3)oc2c1.
What is the InChIKey of 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is ARMNMMLFJQJHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c23-16-11-12-17-18(13-16)28-22(24-17)25-19(14-7-3-1-4-8-14)21-26-20(27-29-21)15-9-5-2-6-10-15/h1-13,19H,(H,24,25).
What are the key properties of 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine?
6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 402.84 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 121264246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).