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

C25H31N5O4 — CID 23947881

IUPAC(4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C25H31N5O4/c1-3-4-14-27-24(32)25(17-20-8-5-6-9-22(20)29-30-26)18(2)34-23(28-25)19-10-12-21(13-11-19)33-16-7-15-31/h5-6,8-13,18,31H,3-4,7,14-17H2,1-2H3,(H,27,32)/t18-,25-/m1/s1
InChIKeyJSLFGIPYEIUBDR-IQGLISFBSA-N
MW465.55 g/mol
LogP4.45
Rot. Bonds12

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

(4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947881) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23947881
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C25H31N5O4/c1-3-4-14-27-24(32)25(17-20-8-5-6-9-22(20)29-30-26)18(2)34-23(28-25)19-10-12-21(13-11-19)33-16-7-15-31/h5-6,8-13,18,31H,3-4,7,14-17H2,1-2H3,(H,27,32)/t18-,25-/m1/s1
InChIKeyJSLFGIPYEIUBDR-IQGLISFBSA-N
XLogP4.45
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835015
(4R,5R)-4-[(2-azidophenyl)methyl]-N-(1,3-dihydroxypropan-2-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23947883
(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23749274
(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23863342
(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863882
(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide
CID 23891846
(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23976042
(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23919425
(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23748422
(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
(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23919992
(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid
CID 23777643

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23947881) is (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is CCCCNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is JSLFGIPYEIUBDR-IQGLISFBSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-3-4-14-27-24(32)25(17-20-8-5-6-9-22(20)29-30-26)18(2)34-23(28-25)19-10-12-21(13-11-19)33-16-7-15-31/h5-6,8-13,18,31H,3-4,7,14-17H2,1-2H3,(H,27,32)/t18-,25-/m1/s1.
What are the key properties of (4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-4-[(2-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 4.45, 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-azidophenyl)methyl]-N-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).