2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide

C27H26N2O3S — CID 139917825

IUPAC2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
SMILESCCCC(C(=O)Nc1oc(-c2ccc(S)cc2)nc1-c1ccccc1)c1ccc(C)cc1O
InChIInChI=1S/C27H26N2O3S/c1-3-7-22(21-15-10-17(2)16-23(21)30)25(31)29-27-24(18-8-5-4-6-9-18)28-26(32-27)19-11-13-20(33)14-12-19/h4-6,8-16,22,30,33H,3,7H2,1-2H3,(H,29,31)
InChIKeyNJXXTAATTMRPMR-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.83
Rot. Bonds7

About 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide

2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide (PubChem CID 139917825) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide.

Molecular Properties

Compound Name2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
PubChem CID139917825
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
SMILESCCCC(C(=O)Nc1oc(-c2ccc(S)cc2)nc1-c1ccccc1)c1ccc(C)cc1O
InChIInChI=1S/C27H26N2O3S/c1-3-7-22(21-15-10-17(2)16-23(21)30)25(31)29-27-24(18-8-5-4-6-9-18)28-26(32-27)19-11-13-20(33)14-12-19/h4-6,8-16,22,30,33H,3,7H2,1-2H3,(H,29,31)
InChIKeyNJXXTAATTMRPMR-UHFFFAOYSA-N
XLogP6.83
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-hydroxyphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
CID 139917967
2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
CID 139917997
N-[4-(2,6-dichlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-2-(2-hydroxy-4-methylphenyl)benzamide
CID 139917941
2-(4-chloro-2-hydroxyphenyl)-N-[4-(4-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]acetamide
CID 139918056
N-[2-[2-(2-hydroxyphenyl)phenyl]-4-phenyl-1,3-oxazol-5-yl]pentanamide
CID 139917947
1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea
CID 67703235
N-(2,4-diphenyl-1,3-oxazol-5-yl)cyclohexanecarboxamide
CID 25010438
2-methyl-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]pentanamide
CID 17359918
N-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]acetamide
CID 139917835
N-tert-butyl-2,4-diphenyl-1,3-oxazol-5-amine
CID 16759412
N-(4-methylphenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanamide
CID 110649606
N-[4-(4-chlorophenyl)-2-[2-(2-hydroxyphenyl)phenyl]-1,3-oxazol-5-yl]acetamide
CID 139917864

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
The IUPAC name of 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide (CID 139917825) is 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide.
What is the SMILES notation for 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
The canonical SMILES for 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide is CCCC(C(=O)Nc1oc(-c2ccc(S)cc2)nc1-c1ccccc1)c1ccc(C)cc1O.
What is the InChIKey of 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
The InChIKey is NJXXTAATTMRPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-3-7-22(21-15-10-17(2)16-23(21)30)25(31)29-27-24(18-8-5-4-6-9-18)28-26(32-27)19-11-13-20(33)14-12-19/h4-6,8-16,22,30,33H,3,7H2,1-2H3,(H,29,31).
What are the key properties of 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide has a molecular weight of 458.58 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methylphenyl)-N-[4-phenyl-2-(4-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide is sourced from PubChem (CID 139917825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).