1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide

C25H23FN6O3 — CID 46438505

IUPAC1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCn1ccnc1C(NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H23FN6O3/c1-31-13-10-28-22(31)21(16-4-6-18(26)7-5-16)30-23(33)17-8-11-32(12-9-17)25-19(15-27)29-24(35-25)20-3-2-14-34-20/h2-7,10,13-14,17,21H,8-9,11-12H2,1H3,(H,30,33)
InChIKeyCTBYJGXAEXUKRY-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide

1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 46438505) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
PubChem CID46438505
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCn1ccnc1C(NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H23FN6O3/c1-31-13-10-28-22(31)21(16-4-6-18(26)7-5-16)30-23(33)17-8-11-32(12-9-17)25-19(15-27)29-24(35-25)20-3-2-14-34-20/h2-7,10,13-14,17,21H,8-9,11-12H2,1H3,(H,30,33)
InChIKeyCTBYJGXAEXUKRY-UHFFFAOYSA-N
XLogP3.80
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (CID 46438505) is 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is Cn1ccnc1C(NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is CTBYJGXAEXUKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-31-13-10-28-22(31)21(16-4-6-18(26)7-5-16)30-23(33)17-8-11-32(12-9-17)25-19(15-27)29-24(35-25)20-3-2-14-34-20/h2-7,10,13-14,17,21H,8-9,11-12H2,1H3,(H,30,33).
What are the key properties of 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 46438505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).