N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine

C19H22FN5O — CID 126917998

IUPACN-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine
SMILESCC(C)(C)c1ccc(N2CC(CNc3nc4cc(F)ccc4o3)C2)nn1
InChIInChI=1S/C19H22FN5O/c1-19(2,3)16-6-7-17(24-23-16)25-10-12(11-25)9-21-18-22-14-8-13(20)4-5-15(14)26-18/h4-8,12H,9-11H2,1-3H3,(H,21,22)
InChIKeyBXPHQDOHCDQFGQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.60
Rot. Bonds4

About N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine

N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine (PubChem CID 126917998) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine
PubChem CID126917998
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC NameN-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine
SMILESCC(C)(C)c1ccc(N2CC(CNc3nc4cc(F)ccc4o3)C2)nn1
InChIInChI=1S/C19H22FN5O/c1-19(2,3)16-6-7-17(24-23-16)25-10-12(11-25)9-21-18-22-14-8-13(20)4-5-15(14)26-18/h4-8,12H,9-11H2,1-3H3,(H,21,22)
InChIKeyBXPHQDOHCDQFGQ-UHFFFAOYSA-N
XLogP3.60
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine (CID 126917998) is N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine is CC(C)(C)c1ccc(N2CC(CNc3nc4cc(F)ccc4o3)C2)nn1.
What is the InChIKey of N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine?
The InChIKey is BXPHQDOHCDQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-19(2,3)16-6-7-17(24-23-16)25-10-12(11-25)9-21-18-22-14-8-13(20)4-5-15(14)26-18/h4-8,12H,9-11H2,1-3H3,(H,21,22).
What are the key properties of N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine?
N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 355.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methyl]-5-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 126917998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).