2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C19H15BrN4O2S2 — CID 16549949

IUPAC2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C19H15BrN4O2S2/c1-12(26-16-8-6-15(20)7-9-16)17(25)22-18-23-24-19(28-18)27-11-14-4-2-13(10-21)3-5-14/h2-9,12H,11H2,1H3,(H,22,23,25)
InChIKeyCWJZLKZASIFKDQ-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.87
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 16549949) has the molecular formula C19H15BrN4O2S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID16549949
Molecular FormulaC19H15BrN4O2S2
Molecular Weight475.39 g/mol
Exact Mass473.98
IUPAC Name2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C19H15BrN4O2S2/c1-12(26-16-8-6-15(20)7-9-16)17(25)22-18-23-24-19(28-18)27-11-14-4-2-13(10-21)3-5-14/h2-9,12H,11H2,1H3,(H,22,23,25)
InChIKeyCWJZLKZASIFKDQ-UHFFFAOYSA-N
XLogP4.87
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105
2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133160369
(2R)-2-(4-bromophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7346755
2-(4-cyanophenoxy)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16548045
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethylphenoxy)propanamide
CID 133235510
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
2-(4-tert-butylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864439
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 16549949) is 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(Oc1ccc(Br)cc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is CWJZLKZASIFKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S2/c1-12(26-16-8-6-15(20)7-9-16)17(25)22-18-23-24-19(28-18)27-11-14-4-2-13(10-21)3-5-14/h2-9,12H,11H2,1H3,(H,22,23,25).
What are the key properties of 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 475.39 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 16549949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).