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

C23H27FN2O6S — CID 23891336

IUPAC(4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILESO=C(NCCF)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H27FN2O6S/c24-12-13-25-22(28)23(11-16-33(29,30)20-5-2-1-3-6-20)17-32-21(26-23)18-7-9-19(10-8-18)31-15-4-14-27/h1-3,5-10,27H,4,11-17H2,(H,25,28)/t23-/m1/s1
InChIKeyDKTBAZYYEUPZCU-HSZRJFAPSA-N
MW478.54 g/mol
LogP1.91
Rot. Bonds12

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

(4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891336) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
PubChem CID23891336
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Name(4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
SMILESO=C(NCCF)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H27FN2O6S/c24-12-13-25-22(28)23(11-16-33(29,30)20-5-2-1-3-6-20)17-32-21(26-23)18-7-9-19(10-8-18)31-15-4-14-27/h1-3,5-10,27H,4,11-17H2,(H,25,28)/t23-/m1/s1
InChIKeyDKTBAZYYEUPZCU-HSZRJFAPSA-N
XLogP1.91
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23863505
(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23891649
(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23777823
(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975156
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23778333
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide
CID 23975333
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835193
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806898
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23749059
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23807411

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23891336) is (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCCF)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
The InChIKey is DKTBAZYYEUPZCU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c24-12-13-25-22(28)23(11-16-33(29,30)20-5-2-1-3-6-20)17-32-21(26-23)18-7-9-19(10-8-18)31-15-4-14-27/h1-3,5-10,27H,4,11-17H2,(H,25,28)/t23-/m1/s1.
What are the key properties of (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?
(4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(benzenesulfonyl)ethyl]-N-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).