(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide

C25H31BrN2O5 — CID 23919992

IUPAC(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide
SMILESCOCCCNC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C25H31BrN2O5/c1-18-25(24(30)27-13-5-15-31-2,17-20-7-3-4-8-22(20)26)28-23(33-18)19-9-11-21(12-10-19)32-16-6-14-29/h3-4,7-12,18,29H,5-6,13-17H2,1-2H3,(H,27,30)/t18-,25-/m1/s1
InChIKeyIGFONSGGELFHLM-IQGLISFBSA-N
MW519.44 g/mol
LogP3.51
Rot. Bonds12

About (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919992) has the molecular formula C25H31BrN2O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23919992
Molecular FormulaC25H31BrN2O5
Molecular Weight519.44 g/mol
Exact Mass518.14
IUPAC Name(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide
SMILESCOCCCNC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C25H31BrN2O5/c1-18-25(24(30)27-13-5-15-31-2,17-20-7-3-4-8-22(20)26)28-23(33-18)19-9-11-21(12-10-19)32-16-6-14-29/h3-4,7-12,18,29H,5-6,13-17H2,1-2H3,(H,27,30)/t18-,25-/m1/s1
InChIKeyIGFONSGGELFHLM-IQGLISFBSA-N
XLogP3.51
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 23778081
(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23891338
(4R,5R)-4-benzyl-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
CID 23892112
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
CID 23835832
(4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23947881
(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(4-phenylbutyl)-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23836100
(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23749121
(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
CID 23891551
(4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23891362
(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23748364
(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23920042
(4R,5R)-4-[(2-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
CID 23975491

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23919992) is (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide is COCCCNC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is IGFONSGGELFHLM-IQGLISFBSA-N. The full InChI is InChI=1S/C25H31BrN2O5/c1-18-25(24(30)27-13-5-15-31-2,17-20-7-3-4-8-22(20)26)28-23(33-18)19-9-11-21(12-10-19)32-16-6-14-29/h3-4,7-12,18,29H,5-6,13-17H2,1-2H3,(H,27,30)/t18-,25-/m1/s1.
What are the key properties of (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 519.44 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).