2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C13H14BrN3O2S2 — CID 78525105

IUPAC2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3O2S2/c1-3-20-13-17-16-12(21-13)15-11(18)8(2)19-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyVNPAHTOIVXKPAS-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.82
Rot. Bonds6

About 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 78525105) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID78525105
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3O2S2/c1-3-20-13-17-16-12(21-13)15-11(18)8(2)19-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyVNPAHTOIVXKPAS-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133160369
2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 16549949
(2R)-2-(4-bromophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7346755
(2S)-2-(4-chlorophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100772933
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7858558
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
2-(4-methylphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202119
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219501
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 78525105) is 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VNPAHTOIVXKPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-3-20-13-17-16-12(21-13)15-11(18)8(2)19-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 388.31 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 78525105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).