4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide

C32H43N3O6 — CID 23723320

IUPAC4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C32H43N3O6/c1-5-16-33-31(37)32(22-25-21-26(34-41-25)23-12-10-9-11-13-23)14-17-35(18-15-32)30(36)24-19-27(38-6-2)29(40-8-4)28(20-24)39-7-3/h9-13,19-20,25H,5-8,14-18,21-22H2,1-4H3,(H,33,37)
InChIKeyVDMRKPIVQCHVKU-UHFFFAOYSA-N
MW565.71 g/mol
LogP5.21
Rot. Bonds13

About 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide

4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 23723320) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
PubChem CID23723320
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Name4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C32H43N3O6/c1-5-16-33-31(37)32(22-25-21-26(34-41-25)23-12-10-9-11-13-23)14-17-35(18-15-32)30(36)24-19-27(38-6-2)29(40-8-4)28(20-24)39-7-3/h9-13,19-20,25H,5-8,14-18,21-22H2,1-4H3,(H,33,37)
InChIKeyVDMRKPIVQCHVKU-UHFFFAOYSA-N
XLogP5.21
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (CID 23723320) is 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is CCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1.
What is the InChIKey of 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is VDMRKPIVQCHVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-5-16-33-31(37)32(22-25-21-26(34-41-25)23-12-10-9-11-13-23)14-17-35(18-15-32)30(36)24-19-27(38-6-2)29(40-8-4)28(20-24)39-7-3/h9-13,19-20,25H,5-8,14-18,21-22H2,1-4H3,(H,33,37).
What are the key properties of 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 23723320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).