N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C22H21F2N3O3S — CID 78841481

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCNC(=O)C(NC(=O)c1ccccc1SCc1c(C)noc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N3O3S/c1-12-16(13(2)30-27-12)11-31-19-7-5-4-6-15(19)21(28)26-20(22(29)25-3)14-8-9-17(23)18(24)10-14/h4-10,20H,11H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyVROVVPDQGUWYFZ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.08
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 78841481) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID78841481
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCNC(=O)C(NC(=O)c1ccccc1SCc1c(C)noc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N3O3S/c1-12-16(13(2)30-27-12)11-31-19-7-5-4-6-15(19)21(28)26-20(22(29)25-3)14-8-9-17(23)18(24)10-14/h4-10,20H,11H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyVROVVPDQGUWYFZ-UHFFFAOYSA-N
XLogP4.08
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.08
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-pentan-3-ylbenzamide
CID 78782472
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-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 78866804
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 36653778
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
N-[4-(2-amino-2-oxoethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 31861495
N-(2-amino-1-cyclohexylethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119591141

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 78841481) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is CNC(=O)C(NC(=O)c1ccccc1SCc1c(C)noc1C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is VROVVPDQGUWYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-12-16(13(2)30-27-12)11-31-19-7-5-4-6-15(19)21(28)26-20(22(29)25-3)14-8-9-17(23)18(24)10-14/h4-10,20H,11H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 445.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 78841481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).