2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide

C13H16BrN5O2S — CID 2820737

IUPAC2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C13H16BrN5O2S/c1-4-5-15-10(20)7-22-13-17-16-11(21-13)6-19-9(3)12(14)8(2)18-19/h4H,1,5-7H2,2-3H3,(H,15,20)
InChIKeyXHTTWTSBJCAFQN-UHFFFAOYSA-N
MW386.28 g/mol
LogP2.09
Rot. Bonds7

About 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2820737) has the molecular formula C13H16BrN5O2S and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID2820737
Molecular FormulaC13H16BrN5O2S
Molecular Weight386.28 g/mol
Exact Mass385.02
IUPAC Name2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C13H16BrN5O2S/c1-4-5-15-10(20)7-22-13-17-16-11(21-13)6-19-9(3)12(14)8(2)18-19/h4H,1,5-7H2,2-3H3,(H,15,20)
InChIKeyXHTTWTSBJCAFQN-UHFFFAOYSA-N
XLogP2.09
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2820737) is 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(Cn2nc(C)c(Br)c2C)o1.
What is the InChIKey of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is XHTTWTSBJCAFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2S/c1-4-5-15-10(20)7-22-13-17-16-11(21-13)6-19-9(3)12(14)8(2)18-19/h4H,1,5-7H2,2-3H3,(H,15,20).
What are the key properties of 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 386.28 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2820737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).