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

C28H30N2O5 — CID 23920271

IUPAC(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C28H30N2O5/c1-29-27(32)28(19-20-8-4-3-5-9-20)25(22-10-6-11-24(18-22)33-2)35-26(30-28)21-12-14-23(15-13-21)34-17-7-16-31/h3-6,8-15,18,25,31H,7,16-17,19H2,1-2H3,(H,29,32)/t25-,28-/m1/s1
InChIKeyPBEOINHANXZLPZ-LEAFIULHSA-N
MW474.56 g/mol
LogP3.70
Rot. Bonds10

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

(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23920271) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23920271
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C28H30N2O5/c1-29-27(32)28(19-20-8-4-3-5-9-20)25(22-10-6-11-24(18-22)33-2)35-26(30-28)21-12-14-23(15-13-21)34-17-7-16-31/h3-6,8-15,18,25,31H,7,16-17,19H2,1-2H3,(H,29,32)/t25-,28-/m1/s1
InChIKeyPBEOINHANXZLPZ-LEAFIULHSA-N
XLogP3.70
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.70
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

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975321
(4R,5R)-4-benzyl-N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23976218
(4R,5R)-4-benzyl-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23864421
(4R,5R)-4-benzyl-N-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23807440
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid
CID 23778364
(4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23919999
(4S,5S)-4-benzyl-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23947240
(4R,5R)-4-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23864424
(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23947264
(4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23947220
(4R,5R)-4-[(4-bromophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23864387
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
CID 23864385

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide (CID 23920271) is (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide is CNC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1cccc(OC)c1.
What is the InChIKey of (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is PBEOINHANXZLPZ-LEAFIULHSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-29-27(32)28(19-20-8-4-3-5-9-20)25(22-10-6-11-24(18-22)33-2)35-26(30-28)21-12-14-23(15-13-21)34-17-7-16-31/h3-6,8-15,18,25,31H,7,16-17,19H2,1-2H3,(H,29,32)/t25-,28-/m1/s1.
What are the key properties of (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23920271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).