(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C26H32N2O4 — CID 23976004

IUPAC(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C26H32N2O4/c1-3-16-26(25(30)27-17-7-11-21-9-5-4-6-10-21)20(2)32-24(28-26)22-12-14-23(15-13-22)31-19-8-18-29/h3-6,9-10,12-15,20,29H,1,7-8,11,16-19H2,2H3,(H,27,30)/t20-,26-/m1/s1
InChIKeyJJBSATPDHHRYQR-FQRUVTKNSA-N
MW436.55 g/mol
LogP3.68
Rot. Bonds12

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

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976004) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23976004
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C26H32N2O4/c1-3-16-26(25(30)27-17-7-11-21-9-5-4-6-10-21)20(2)32-24(28-26)22-12-14-23(15-13-22)31-19-8-18-29/h3-6,9-10,12-15,20,29H,1,7-8,11,16-19H2,2H3,(H,27,30)/t20-,26-/m1/s1
InChIKeyJJBSATPDHHRYQR-FQRUVTKNSA-N
XLogP3.68
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947800
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23749132
(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)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[(3-methylphenyl)methyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975189
(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806294
(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748964
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carboxamide
CID 23748280
(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
CID 23920154
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide
CID 23975333
(4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
CID 23976128
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23836038

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23976004) is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is JJBSATPDHHRYQR-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-16-26(25(30)27-17-7-11-21-9-5-4-6-10-21)20(2)32-24(28-26)22-12-14-23(15-13-22)31-19-8-18-29/h3-6,9-10,12-15,20,29H,1,7-8,11,16-19H2,2H3,(H,27,30)/t20-,26-/m1/s1.
What are the key properties of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).