N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C20H19F2N3O2S — CID 55908201

IUPACN-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)Nc2cc(F)c(N(C)C)c(F)c2)on1
InChIInChI=1S/C20H19F2N3O2S/c1-12-8-14(27-24-12)11-28-18-7-5-4-6-15(18)20(26)23-13-9-16(21)19(25(2)3)17(22)10-13/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyIDANYWYRKAURFF-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.87
Rot. Bonds6

About N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 55908201) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
PubChem CID55908201
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC NameN-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)Nc2cc(F)c(N(C)C)c(F)c2)on1
InChIInChI=1S/C20H19F2N3O2S/c1-12-8-14(27-24-12)11-28-18-7-5-4-6-15(18)20(26)23-13-9-16(21)19(25(2)3)17(22)10-13/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyIDANYWYRKAURFF-UHFFFAOYSA-N
XLogP4.87
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3,5-dichlorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55522562
N-(4-bromophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55433932
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-(3-methylphenyl)benzamide
CID 51246069
N-[4-(difluoromethoxy)phenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246337
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
N-(3,4-dimethoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246259
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55621007
N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55545979
N-(1-hydroxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 110887316
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
CID 55878277
methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 55433637

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 55908201) is N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)Nc2cc(F)c(N(C)C)c(F)c2)on1.
What is the InChIKey of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is IDANYWYRKAURFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-12-8-14(27-24-12)11-28-18-7-5-4-6-15(18)20(26)23-13-9-16(21)19(25(2)3)17(22)10-13/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 403.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55908201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).