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

C27H31N3O4 — CID 122175228

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c(C)o2)cc1
InChIInChI=1S/C27H31N3O4/c1-3-19-4-7-22(8-5-19)27-29-23(18(2)34-27)16-30-12-10-21(11-13-30)26(31)28-15-20-6-9-24-25(14-20)33-17-32-24/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,28,31)
InChIKeyVGPYNAIQSQEASO-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.47
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 122175228) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID122175228
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c(C)o2)cc1
InChIInChI=1S/C27H31N3O4/c1-3-19-4-7-22(8-5-19)27-29-23(18(2)34-27)16-30-12-10-21(11-13-30)26(31)28-15-20-6-9-24-25(14-20)33-17-32-24/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,28,31)
InChIKeyVGPYNAIQSQEASO-UHFFFAOYSA-N
XLogP4.47
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 122175228) is N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c(C)o2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is VGPYNAIQSQEASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-19-4-7-22(8-5-19)27-29-23(18(2)34-27)16-30-12-10-21(11-13-30)26(31)28-15-20-6-9-24-25(14-20)33-17-32-24/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 122175228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).