2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide

C15H15BrClN3O2S — CID 2971352

IUPAC2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C15H15BrClN3O2S/c1-2-11(22-12-6-5-9(16)7-10(12)17)13(21)18-15-20-19-14(23-15)8-3-4-8/h5-8,11H,2-4H2,1H3,(H,18,20,21)
InChIKeyJDFSXIGDDGTTLY-UHFFFAOYSA-N
MW416.73 g/mol
LogP4.63
Rot. Bonds6

About 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide

2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2971352) has the molecular formula C15H15BrClN3O2S and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2971352
Molecular FormulaC15H15BrClN3O2S
Molecular Weight416.73 g/mol
Exact Mass414.98
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C15H15BrClN3O2S/c1-2-11(22-12-6-5-9(16)7-10(12)17)13(21)18-15-20-19-14(23-15)8-3-4-8/h5-8,11H,2-4H2,1H3,(H,18,20,21)
InChIKeyJDFSXIGDDGTTLY-UHFFFAOYSA-N
XLogP4.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide (CID 2971352) is 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is JDFSXIGDDGTTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O2S/c1-2-11(22-12-6-5-9(16)7-10(12)17)13(21)18-15-20-19-14(23-15)8-3-4-8/h5-8,11H,2-4H2,1H3,(H,18,20,21).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 416.73 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2971352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).