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

C25H29BrN2O4 — CID 23920154

IUPAC(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
InChIInChI=1S/C25H29BrN2O4/c1-3-14-25(24(30)27-15-4-2)22(20-8-5-6-9-21(20)26)32-23(28-25)18-10-12-19(13-11-18)31-17-7-16-29/h3,5-6,8-13,22,29H,1,4,7,14-17H2,2H3,(H,27,30)/t22-,25-/m1/s1
InChIKeyOYTSEJPRLCOBKY-RCZVLFRGSA-N
MW501.42 g/mol
LogP4.57
Rot. Bonds11

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

(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23920154) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23920154
Molecular FormulaC25H29BrN2O4
Molecular Weight501.42 g/mol
Exact Mass500.13
IUPAC Name(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br
InChIInChI=1S/C25H29BrN2O4/c1-3-14-25(24(30)27-15-4-2)22(20-8-5-6-9-21(20)26)32-23(28-25)18-10-12-19(13-11-18)31-17-7-16-29/h3,5-6,8-13,22,29H,1,4,7,14-17H2,2H3,(H,27,30)/t22-,25-/m1/s1
InChIKeyOYTSEJPRLCOBKY-RCZVLFRGSA-N
XLogP4.57
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.57
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)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methoxyphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947381
(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777994
(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N,N-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23976126
(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
(4S,5S)-5-(2-bromophenyl)-N'-[(1-hydroxycyclohexyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748963
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
CID 23947476
(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-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-1,3-oxazole-4-carboxamide
CID 23892112
(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23778005
(4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23748435
(4R,5R)-4-benzyl-5-(2-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23920184
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide (CID 23920154) is (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCCC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1Br.
What is the InChIKey of (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is OYTSEJPRLCOBKY-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-3-14-25(24(30)27-15-4-2)22(20-8-5-6-9-21(20)26)32-23(28-25)18-10-12-19(13-11-18)31-17-7-16-29/h3,5-6,8-13,22,29H,1,4,7,14-17H2,2H3,(H,27,30)/t22-,25-/m1/s1.
What are the key properties of (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 501.42 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23920154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).