N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide

C18H16BrN3O2S2 — CID 100636314

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Br
InChIInChI=1S/C18H16BrN3O2S2/c1-12-9-14(7-8-15(12)19)24-10-16(23)20-17-21-22-18(26-17)25-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeyFJTAVTZWNCRQMB-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.92
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide (PubChem CID 100636314) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
PubChem CID100636314
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Br
InChIInChI=1S/C18H16BrN3O2S2/c1-12-9-14(7-8-15(12)19)24-10-16(23)20-17-21-22-18(26-17)25-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeyFJTAVTZWNCRQMB-UHFFFAOYSA-N
XLogP4.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.92
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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864397
2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 43025617
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178715
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 35271332
2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 44957887
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 16549548
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3308959

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide (CID 100636314) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide is Cc1cc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Br.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide?
The InChIKey is FJTAVTZWNCRQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-12-9-14(7-8-15(12)19)24-10-16(23)20-17-21-22-18(26-17)25-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21,23).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide has a molecular weight of 450.38 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide is sourced from PubChem (CID 100636314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).