2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C21H18BrN5O2S — CID 112775054

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C21H18BrN5O2S/c1-13-19(14(2)27(26-13)17-6-4-3-5-7-17)23-18(28)12-30-21-25-24-20(29-21)15-8-10-16(22)11-9-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyIXQCGHDMAYYFCP-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.03
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 112775054) has the molecular formula C21H18BrN5O2S and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID112775054
Molecular FormulaC21H18BrN5O2S
Molecular Weight484.38 g/mol
Exact Mass483.04
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C21H18BrN5O2S/c1-13-19(14(2)27(26-13)17-6-4-3-5-7-17)23-18(28)12-30-21-25-24-20(29-21)15-8-10-16(22)11-9-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyIXQCGHDMAYYFCP-UHFFFAOYSA-N
XLogP5.03
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417567
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126177183
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
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
N-(2,3,4,5,6-pentabromophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4118714
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7211382
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 56731749
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2192202
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 155950333
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 55765080

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 112775054) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is IXQCGHDMAYYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2S/c1-13-19(14(2)27(26-13)17-6-4-3-5-7-17)23-18(28)12-30-21-25-24-20(29-21)15-8-10-16(22)11-9-15/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 484.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 112775054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).