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

C25H29ClN2O4 — CID 23947800

IUPAC(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCc2ccc(Cl)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C25H29ClN2O4/c1-3-14-25(24(30)27-15-13-19-5-9-21(26)10-6-19)18(2)32-23(28-25)20-7-11-22(12-8-20)31-17-4-16-29/h3,5-12,18,29H,1,4,13-17H2,2H3,(H,27,30)/t18-,25-/m1/s1
InChIKeyWZYBISBGFSQXNE-IQGLISFBSA-N
MW456.97 g/mol
LogP3.94
Rot. Bonds11

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

(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947800) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23947800
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCc2ccc(Cl)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C25H29ClN2O4/c1-3-14-25(24(30)27-15-13-19-5-9-21(26)10-6-19)18(2)32-23(28-25)20-7-11-22(12-8-20)31-17-4-16-29/h3,5-12,18,29H,1,4,13-17H2,2H3,(H,27,30)/t18-,25-/m1/s1
InChIKeyWZYBISBGFSQXNE-IQGLISFBSA-N
XLogP3.94
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.94
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)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23976004
(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)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
(4R,5R)-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
CID 23807110
(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23863637
(4R,5R)-4-benzyl-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23920017
(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
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 23975327
(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)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23777477
(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835310

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (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) is (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCCc2ccc(Cl)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is WZYBISBGFSQXNE-IQGLISFBSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-3-14-25(24(30)27-15-13-19-5-9-21(26)10-6-19)18(2)32-23(28-25)20-7-11-22(12-8-20)31-17-4-16-29/h3,5-12,18,29H,1,4,13-17H2,2H3,(H,27,30)/t18-,25-/m1/s1.
What are the key properties of (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).