(4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778212) has the molecular formula C33H38BrN3O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID	23778212
Molecular Formula	C33H38BrN3O4
Molecular Weight	620.59 g/mol
Exact Mass	619.20
IUPAC Name	(4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
SMILES	CN(C)CCCNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
InChI	InChI=1S/C33H38BrN3O4/c1-37(2)22-7-21-35-32(39)33(20-6-11-25-9-4-3-5-10-25)30(26-12-16-28(34)17-13-26)41-31(36-33)27-14-18-29(19-15-27)40-24-8-23-38/h3-6,9-19,30,38H,7-8,20-24H2,1-2H3,(H,35,39)/b11-6+/t30-,33-/m1/s1
InChIKey	OAHDYMZISTWCCM-MNWSSHJKSA-N
XLogP	5.64
TPSA	83.39 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23778212) is (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is CN(C)CCCNC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is OAHDYMZISTWCCM-MNWSSHJKSA-N. The full InChI is InChI=1S/C33H38BrN3O4/c1-37(2)22-7-21-35-32(39)33(20-6-11-25-9-4-3-5-10-25)30(26-12-16-28(34)17-13-26)41-31(36-33)27-14-18-29(19-15-27)40-24-8-23-38/h3-6,9-19,30,38H,7-8,20-24H2,1-2H3,(H,35,39)/b11-6+/t30-,33-/m1/s1.

What are the key properties of (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 620.59 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).