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

C27H36N2O6S — CID 23975333

IUPAC(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide
SMILESCCCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C27H36N2O6S/c1-3-4-8-17-28-26(31)27(16-20-36(32,33)24-10-6-5-7-11-24)21(2)35-25(29-27)22-12-14-23(15-13-22)34-19-9-18-30/h5-7,10-15,21,30H,3-4,8-9,16-20H2,1-2H3,(H,28,31)/t21-,27-/m1/s1
InChIKeyZVIKQLHENNOWMW-JIPXPUAJSA-N
MW516.66 g/mol
LogP3.52
Rot. Bonds14

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

(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23975333) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23975333
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Name(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide
SMILESCCCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C27H36N2O6S/c1-3-4-8-17-28-26(31)27(16-20-36(32,33)24-10-6-5-7-11-24)21(2)35-25(29-27)22-12-14-23(15-13-22)34-19-9-18-30/h5-7,10-15,21,30H,3-4,8-9,16-20H2,1-2H3,(H,28,31)/t21-,27-/m1/s1
InChIKeyZVIKQLHENNOWMW-JIPXPUAJSA-N
XLogP3.52
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.52
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,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-pentyl-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23807411
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',5-dimethyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806898
(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
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23806449
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-1,3-oxazole-4-carboxamide
CID 23749035
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23748116
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835590
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23975393
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23919403
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
CID 23807298
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863956
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23947428

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide (CID 23975333) is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide is CCCCCNC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is ZVIKQLHENNOWMW-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-3-4-8-17-28-26(31)27(16-20-36(32,33)24-10-6-5-7-11-24)21(2)35-25(29-27)22-12-14-23(15-13-22)34-19-9-18-30/h5-7,10-15,21,30H,3-4,8-9,16-20H2,1-2H3,(H,28,31)/t21-,27-/m1/s1.
What are the key properties of (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 3.52, 14 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]-5-methyl-N-pentyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23975333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).