N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide

C23H25FN6O2 — CID 169143840

IUPACN,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide
SMILESN/N=C(\NN)c1ccc2noc(-c3cccc(C4CCN(C(=O)C5(F)CC5)CC4)c3)c2c1
InChIInChI=1S/C23H25FN6O2/c24-23(8-9-23)22(31)30-10-6-14(7-11-30)15-2-1-3-16(12-15)20-18-13-17(21(27-25)28-26)4-5-19(18)29-32-20/h1-5,12-14H,6-11,25-26H2,(H,27,28)
InChIKeyRYOOFHPPYKTUEH-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.79
Rot. Bonds4

About N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide

N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide (PubChem CID 169143840) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide
PubChem CID169143840
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC NameN,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide
SMILESN/N=C(\NN)c1ccc2noc(-c3cccc(C4CCN(C(=O)C5(F)CC5)CC4)c3)c2c1
InChIInChI=1S/C23H25FN6O2/c24-23(8-9-23)22(31)30-10-6-14(7-11-30)15-2-1-3-16(12-15)20-18-13-17(21(27-25)28-26)4-5-19(18)29-32-20/h1-5,12-14H,6-11,25-26H2,(H,27,28)
InChIKeyRYOOFHPPYKTUEH-UHFFFAOYSA-N
XLogP2.79
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide?
The IUPAC name of N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide (CID 169143840) is N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide?
The canonical SMILES for N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide is N/N=C(\NN)c1ccc2noc(-c3cccc(C4CCN(C(=O)C5(F)CC5)CC4)c3)c2c1.
What is the InChIKey of N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide?
The InChIKey is RYOOFHPPYKTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c24-23(8-9-23)22(31)30-10-6-14(7-11-30)15-2-1-3-16(12-15)20-18-13-17(21(27-25)28-26)4-5-19(18)29-32-20/h1-5,12-14H,6-11,25-26H2,(H,27,28).
What are the key properties of N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide?
N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide has a molecular weight of 436.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[3-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide is sourced from PubChem (CID 169143840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).