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

C14H13BrN4O3S — CID 112775024

IUPAC2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C14H13BrN4O3S/c1-2-7-16-13(21)17-11(20)8-23-14-19-18-12(22-14)9-3-5-10(15)6-4-9/h2-6H,1,7-8H2,(H2,16,17,20,21)
InChIKeyRGJQLRMOBSWLIZ-UHFFFAOYSA-N
MW397.25 g/mol
LogP2.60
Rot. Bonds6

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

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 112775024) has the molecular formula C14H13BrN4O3S and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID112775024
Molecular FormulaC14H13BrN4O3S
Molecular Weight397.25 g/mol
Exact Mass395.99
IUPAC Name2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C14H13BrN4O3S/c1-2-7-16-13(21)17-11(20)8-23-14-19-18-12(22-14)9-3-5-10(15)6-4-9/h2-6H,1,7-8H2,(H2,16,17,20,21)
InChIKeyRGJQLRMOBSWLIZ-UHFFFAOYSA-N
XLogP2.60
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 4814099
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2632673
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 4823850
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112775013
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7533565
N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 24593146
N-(benzylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556696
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4816557
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126177183
2-(4-bromophenoxy)-N'-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]acetohydrazide
CID 4801262
4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 115381756

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 112775024) is 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is RGJQLRMOBSWLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3S/c1-2-7-16-13(21)17-11(20)8-23-14-19-18-12(22-14)9-3-5-10(15)6-4-9/h2-6H,1,7-8H2,(H2,16,17,20,21).
What are the key properties of 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 397.25 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 112775024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).