N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide

C24H25ClN4O3 — CID 46436027

IUPACN-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1
InChIInChI=1S/C24H25ClN4O3/c1-3-15-7-8-18(25)17(4-2)21(15)28-22(30)16-9-11-29(12-10-16)24-19(14-26)27-23(32-24)20-6-5-13-31-20/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,28,30)
InChIKeyBYMDGHVIJZVWPQ-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.44
Rot. Bonds6

About N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide

N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide (PubChem CID 46436027) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
PubChem CID46436027
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1
InChIInChI=1S/C24H25ClN4O3/c1-3-15-7-8-18(25)17(4-2)21(15)28-22(30)16-9-11-29(12-10-16)24-19(14-26)27-23(32-24)20-6-5-13-31-20/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,28,30)
InChIKeyBYMDGHVIJZVWPQ-UHFFFAOYSA-N
XLogP5.44
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide (CID 46436027) is N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1.
What is the InChIKey of N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?
The InChIKey is BYMDGHVIJZVWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-3-15-7-8-18(25)17(4-2)21(15)28-22(30)16-9-11-29(12-10-16)24-19(14-26)27-23(32-24)20-6-5-13-31-20/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,28,30).
What are the key properties of N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide?
N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-diethylphenyl)-1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46436027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).