[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone

C22H23FN6O2 — CID 123548123

IUPAC[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone
SMILES[H]/N=C/C/N=N\c1ccc(C)nc1C(=O)N1C[C@H](c2nc3cc(F)ccc3o2)CC[C@H]1C
InChIInChI=1S/C22H23FN6O2/c1-13-3-7-17(28-25-10-9-24)20(26-13)22(30)29-12-15(5-4-14(29)2)21-27-18-11-16(23)6-8-19(18)31-21/h3,6-9,11,14-15,24H,4-5,10,12H2,1-2H3/b24-9+,28-25-/t14-,15-/m1/s1
InChIKeyZRTQINIAIDRIMS-KDNUMFJNSA-N
MW422.46 g/mol
LogP4.81
Rot. Bonds5

About [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone

[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone (PubChem CID 123548123) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone
PubChem CID123548123
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone
SMILES[H]/N=C/C/N=N\c1ccc(C)nc1C(=O)N1C[C@H](c2nc3cc(F)ccc3o2)CC[C@H]1C
InChIInChI=1S/C22H23FN6O2/c1-13-3-7-17(28-25-10-9-24)20(26-13)22(30)29-12-15(5-4-14(29)2)21-27-18-11-16(23)6-8-19(18)31-21/h3,6-9,11,14-15,24H,4-5,10,12H2,1-2H3/b24-9+,28-25-/t14-,15-/m1/s1
InChIKeyZRTQINIAIDRIMS-KDNUMFJNSA-N
XLogP4.81
TPSA107.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78321968
[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 90121854
[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 172934793
(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 90121696
[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78322594
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone
CID 71502840
[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71502454
3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
CID 82167824
tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 90335291
3-(5-fluoro-1,3-benzoxazol-2-yl)cyclopentan-1-amine
CID 66032790
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)propan-1-one
CID 82284648
[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71502413

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone?
The IUPAC name of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone (CID 123548123) is [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone?
The canonical SMILES for [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone is [H]/N=C/C/N=N\c1ccc(C)nc1C(=O)N1C[C@H](c2nc3cc(F)ccc3o2)CC[C@H]1C.
What is the InChIKey of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone?
The InChIKey is ZRTQINIAIDRIMS-KDNUMFJNSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-3-7-17(28-25-10-9-24)20(26-13)22(30)29-12-15(5-4-14(29)2)21-27-18-11-16(23)6-8-19(18)31-21/h3,6-9,11,14-15,24H,4-5,10,12H2,1-2H3/b24-9+,28-25-/t14-,15-/m1/s1.
What are the key properties of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone?
[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone has a molecular weight of 422.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[3-(2-iminoethyldiazenyl)-6-methyl-2-pyridinyl]methanone is sourced from PubChem (CID 123548123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).