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

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749023) has the molecular formula C29H31ClN2O6S and a molecular weight of 571.10 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
PubChem CID	23749023
Molecular Formula	C29H31ClN2O6S
Molecular Weight	571.10 g/mol
Exact Mass	570.16
IUPAC Name	(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
SMILES	C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1cccc(Cl)c1
InChI	InChI=1S/C29H31ClN2O6S/c1-21-29(15-18-39(35,36)26-9-3-2-4-10-26,28(34)31-20-22-7-5-8-24(30)19-22)32-27(38-21)23-11-13-25(14-12-23)37-17-6-16-33/h2-5,7-14,19,21,33H,6,15-18,20H2,1H3,(H,31,34)/t21-,29-/m1/s1
InChIKey	HSAQRORCJNWASS-ONOMSOESSA-N
XLogP	4.19
TPSA	114.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.19
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]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide (CID 23749023) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is C[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1cccc(Cl)c1.

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

The InChIKey is HSAQRORCJNWASS-ONOMSOESSA-N. The full InChI is InChI=1S/C29H31ClN2O6S/c1-21-29(15-18-39(35,36)26-9-3-2-4-10-26,28(34)31-20-22-7-5-8-24(30)19-22)32-27(38-21)23-11-13-25(14-12-23)37-17-6-16-33/h2-5,7-14,19,21,33H,6,15-18,20H2,1H3,(H,31,34)/t21-,29-/m1/s1.

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 4.19, 12 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]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).