N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide

C26H30ClN3O2 — CID 20859963

IUPACN-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
SMILESCCc1ccc(-c2nc(CN3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)c(C)o2)cc1
InChIInChI=1S/C26H30ClN3O2/c1-3-19-6-10-21(11-7-19)26-29-24(18(2)32-26)17-30-14-4-5-22(16-30)25(31)28-15-20-8-12-23(27)13-9-20/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,31)
InChIKeyWMAVXUPHUAVQOJ-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.39
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide (PubChem CID 20859963) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
PubChem CID20859963
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
SMILESCCc1ccc(-c2nc(CN3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)c(C)o2)cc1
InChIInChI=1S/C26H30ClN3O2/c1-3-19-6-10-21(11-7-19)26-29-24(18(2)32-26)17-30-14-4-5-22(16-30)25(31)28-15-20-8-12-23(27)13-9-20/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,31)
InChIKeyWMAVXUPHUAVQOJ-UHFFFAOYSA-N
XLogP5.39
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide (CID 20859963) is N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide is CCc1ccc(-c2nc(CN3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)c(C)o2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
The InChIKey is WMAVXUPHUAVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-3-19-6-10-21(11-7-19)26-29-24(18(2)32-26)17-30-14-4-5-22(16-30)25(31)28-15-20-8-12-23(27)13-9-20/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide has a molecular weight of 452.00 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 20859963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).