N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide

C18H16ClN3O2S2 — CID 3304160

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1
InChIInChI=1S/C18H16ClN3O2S2/c1-12-6-8-14(9-7-12)24-10-16(23)20-17-21-22-18(26-17)25-11-13-4-2-3-5-15(13)19/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeyMWSZVILJGSPNIC-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.81
Rot. Bonds7

About N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 3304160) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
PubChem CID3304160
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1
InChIInChI=1S/C18H16ClN3O2S2/c1-12-6-8-14(9-7-12)24-10-16(23)20-17-21-22-18(26-17)25-11-13-4-2-3-5-15(13)19/h2-9H,10-11H2,1H3,(H,20,21,23)
InChIKeyMWSZVILJGSPNIC-UHFFFAOYSA-N
XLogP4.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.81
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-chloro-3,5-dimethylphenoxy)-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3308959
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18864550
2-(4-chlorophenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324341
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 18561131
2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3327775
2-(4-tert-butylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3319268
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide
CID 3328715
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 42805732
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864397
3-butoxy-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2224724

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide (CID 3304160) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide?
The InChIKey is MWSZVILJGSPNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-12-6-8-14(9-7-12)24-10-16(23)20-17-21-22-18(26-17)25-11-13-4-2-3-5-15(13)19/h2-9H,10-11H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 405.93 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 3304160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).