N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide

C16H14BrN3O2 — CID 1259054

IUPACN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide
SMILESCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIInChI=1S/C16H14BrN3O2/c1-2-3-15(21)19-12-4-5-14-13(7-12)20-16(22-14)10-6-11(17)9-18-8-10/h4-9H,2-3H2,1H3,(H,19,21)
InChIKeyWCGGEMRZKQQJKK-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.39
Rot. Bonds4

About N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide (PubChem CID 1259054) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide
PubChem CID1259054
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC NameN-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide
SMILESCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIInChI=1S/C16H14BrN3O2/c1-2-3-15(21)19-12-4-5-14-13(7-12)20-16(22-14)10-6-11(17)9-18-8-10/h4-9H,2-3H2,1H3,(H,19,21)
InChIKeyWCGGEMRZKQQJKK-UHFFFAOYSA-N
XLogP4.39
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide?
The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide (CID 1259054) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide.
What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide?
The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide is CCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1.
What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide?
The InChIKey is WCGGEMRZKQQJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-2-3-15(21)19-12-4-5-14-13(7-12)20-16(22-14)10-6-11(17)9-18-8-10/h4-9H,2-3H2,1H3,(H,19,21).
What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide?
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide has a molecular weight of 360.21 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide is sourced from PubChem (CID 1259054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).