(4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947867) has the molecular formula C30H32BrFN2O4S and a molecular weight of 615.57 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
PubChem CID	23947867
Molecular Formula	C30H32BrFN2O4S
Molecular Weight	615.57 g/mol
Exact Mass	614.13
IUPAC Name	(4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
SMILES	C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)NCCSCc1ccc(F)cc1
InChI	InChI=1S/C30H32BrFN2O4S/c1-21-30(19-22-3-9-25(31)10-4-22,29(36)33-15-18-39-20-23-5-11-26(32)12-6-23)34-28(38-21)24-7-13-27(14-8-24)37-17-2-16-35/h3-14,21,35H,2,15-20H2,1H3,(H,33,36)/t21-,30-/m1/s1
InChIKey	ULLYCTBCEBFPCL-IIMAJNMQSA-N
XLogP	5.55
TPSA	80.15 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23947867) is (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)NCCSCc1ccc(F)cc1.

What is the InChIKey of (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is ULLYCTBCEBFPCL-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H32BrFN2O4S/c1-21-30(19-22-3-9-25(31)10-4-22,29(36)33-15-18-39-20-23-5-11-26(32)12-6-23)34-28(38-21)24-7-13-27(14-8-24)37-17-2-16-35/h3-14,21,35H,2,15-20H2,1H3,(H,33,36)/t21-,30-/m1/s1.

What are the key properties of (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 615.57 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).