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

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975393) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide
PubChem CID	23975393
Molecular Formula	C31H36N2O6S
Molecular Weight	564.70 g/mol
Exact Mass	564.23
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide
SMILES	CC(C)CNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChI	InChI=1S/C31H36N2O6S/c1-23(2)22-32-30(35)31(18-21-40(36,37)27-12-7-4-8-13-27)28(24-10-5-3-6-11-24)39-29(33-31)25-14-16-26(17-15-25)38-20-9-19-34/h3-8,10-17,23,28,34H,9,18-22H2,1-2H3,(H,32,35)/t28-,31-/m1/s1
InChIKey	ZFOSWUZICQJVCQ-GRKNLSHJSA-N
XLogP	4.34
TPSA	114.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide (CID 23975393) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.

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

The InChIKey is ZFOSWUZICQJVCQ-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-23(2)22-32-30(35)31(18-21-40(36,37)27-12-7-4-8-13-27)28(24-10-5-3-6-11-24)39-29(33-31)25-14-16-26(17-15-25)38-20-9-19-34/h3-8,10-17,23,28,34H,9,18-22H2,1-2H3,(H,32,35)/t28-,31-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 564.70 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).