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

C16H19BrN4O3S — CID 2531489

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C16H19BrN4O3S/c1-10(2)7-8-18-15(23)19-13(22)9-25-16-21-20-14(24-16)11-5-3-4-6-12(11)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,22,23)
InChIKeyFESWBLMGHNJJEP-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.46
Rot. Bonds7

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

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 2531489) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID2531489
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C16H19BrN4O3S/c1-10(2)7-8-18-15(23)19-13(22)9-25-16-21-20-14(24-16)11-5-3-4-6-12(11)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,22,23)
InChIKeyFESWBLMGHNJJEP-UHFFFAOYSA-N
XLogP3.46
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (CID 2531489) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is FESWBLMGHNJJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c1-10(2)7-8-18-15(23)19-13(22)9-25-16-21-20-14(24-16)11-5-3-4-6-12(11)17/h3-6,10H,7-9H2,1-2H3,(H2,18,19,22,23).
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 427.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 2531489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).