2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide

C21H21FN2O3S — CID 78866804

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-13-18(14(2)27-24-13)12-28-20-6-4-3-5-17(20)21(26)23-11-19(25)15-7-9-16(22)10-8-15/h3-10,19,25H,11-12H2,1-2H3,(H,23,26)
InChIKeyBNDKVXGPJYDGKN-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.19
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 78866804) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID78866804
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-13-18(14(2)27-24-13)12-28-20-6-4-3-5-17(20)21(26)23-11-19(25)15-7-9-16(22)10-8-15/h3-10,19,25H,11-12H2,1-2H3,(H,23,26)
InChIKeyBNDKVXGPJYDGKN-UHFFFAOYSA-N
XLogP4.19
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzamide
CID 55331734
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
N-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78781057
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111108369
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CID 112789911
N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
CID 78814232
N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112761862
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 134022129
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78841481

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide (CID 78866804) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is BNDKVXGPJYDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-18(14(2)27-24-13)12-28-20-6-4-3-5-17(20)21(26)23-11-19(25)15-7-9-16(22)10-8-15/h3-10,19,25H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 400.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 78866804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).