[5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol

C25H29FN4O2 — CID 18693438

IUPAC[5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol
SMILESC=NC(N)(c1onc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1CO)N1CCCCC1
InChIInChI=1S/C25H29FN4O2/c1-17(19-11-12-20(22(26)15-19)18-9-5-3-6-10-18)23-21(16-31)24(32-29-23)25(27,28-2)30-13-7-4-8-14-30/h3,5-6,9-12,15,17,31H,2,4,7-8,13-14,16,27H2,1H3
InChIKeyZJBIJYZQLQWEAN-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.38
Rot. Bonds7

About [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol

[5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol (PubChem CID 18693438) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol
PubChem CID18693438
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name[5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol
SMILESC=NC(N)(c1onc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1CO)N1CCCCC1
InChIInChI=1S/C25H29FN4O2/c1-17(19-11-12-20(22(26)15-19)18-9-5-3-6-10-18)23-21(16-31)24(32-29-23)25(27,28-2)30-13-7-4-8-14-30/h3,5-6,9-12,15,17,31H,2,4,7-8,13-14,16,27H2,1H3
InChIKeyZJBIJYZQLQWEAN-UHFFFAOYSA-N
XLogP4.38
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol?
The IUPAC name of [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol (CID 18693438) is [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol.
What is the SMILES notation for [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol?
The canonical SMILES for [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol is C=NC(N)(c1onc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1CO)N1CCCCC1.
What is the InChIKey of [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol?
The InChIKey is ZJBIJYZQLQWEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17(19-11-12-20(22(26)15-19)18-9-5-3-6-10-18)23-21(16-31)24(32-29-23)25(27,28-2)30-13-7-4-8-14-30/h3,5-6,9-12,15,17,31H,2,4,7-8,13-14,16,27H2,1H3.
What are the key properties of [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol?
[5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol has a molecular weight of 436.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol is sourced from PubChem (CID 18693438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).