2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

C23H21F2N5O3S — CID 112787081

IUPAC2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccc(OC(F)F)cc4)o3)c2C)cc1
InChIInChI=1S/C23H21F2N5O3S/c1-13-4-8-17(9-5-13)30-15(3)20(14(2)29-30)26-19(31)12-34-23-28-27-21(33-23)16-6-10-18(11-7-16)32-22(24)25/h4-11,22H,12H2,1-3H3,(H,26,31)
InChIKeyFJSGCIRSXSUVEU-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.18
Rot. Bonds8

About 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (PubChem CID 112787081) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
PubChem CID112787081
Molecular FormulaC23H21F2N5O3S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccc(OC(F)F)cc4)o3)c2C)cc1
InChIInChI=1S/C23H21F2N5O3S/c1-13-4-8-17(9-5-13)30-15(3)20(14(2)29-30)26-19(31)12-34-23-28-27-21(33-23)16-6-10-18(11-7-16)32-22(24)25/h4-11,22H,12H2,1-3H3,(H,26,31)
InChIKeyFJSGCIRSXSUVEU-UHFFFAOYSA-N
XLogP5.18
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 112775054
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
N-[4-(difluoromethoxy)phenyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562394
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 55765080
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417567
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2668274
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 112787182
N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5161335
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 112787187
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4797360

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (CID 112787081) is 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccc(OC(F)F)cc4)o3)c2C)cc1.
What is the InChIKey of 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The InChIKey is FJSGCIRSXSUVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c1-13-4-8-17(9-5-13)30-15(3)20(14(2)29-30)26-19(31)12-34-23-28-27-21(33-23)16-6-10-18(11-7-16)32-22(24)25/h4-11,22H,12H2,1-3H3,(H,26,31).
What are the key properties of 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide has a molecular weight of 485.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 112787081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).