(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide

About (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835972) has the molecular formula C33H38BrN3O7S and a molecular weight of 700.65 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide
PubChem CID	23835972
Molecular Formula	C33H38BrN3O7S
Molecular Weight	700.65 g/mol
Exact Mass	699.16
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide
SMILES	O=C(NCCN1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
InChI	InChI=1S/C33H38BrN3O7S/c34-27-11-7-25(8-12-27)30-33(15-24-45(40,41)29-5-2-1-3-6-29,32(39)35-16-17-37-18-22-42-23-19-37)36-31(44-30)26-9-13-28(14-10-26)43-21-4-20-38/h1-3,5-14,30,38H,4,15-24H2,(H,35,39)/t30-,33-/m1/s1
InChIKey	CYLUVUYYLFUTFV-LXANVCGNSA-N
XLogP	3.78
TPSA	126.76 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide (CID 23835972) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide is O=C(NCCN1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is CYLUVUYYLFUTFV-LXANVCGNSA-N. The full InChI is InChI=1S/C33H38BrN3O7S/c34-27-11-7-25(8-12-27)30-33(15-24-45(40,41)29-5-2-1-3-6-29,32(39)35-16-17-37-18-22-42-23-19-37)36-31(44-30)26-9-13-28(14-10-26)43-21-4-20-38/h1-3,5-14,30,38H,4,15-24H2,(H,35,39)/t30-,33-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 700.65 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).