N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide

C19H18ClN3O2S2 — CID 16549557

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H18ClN3O2S2/c1-19(2,25-15-10-8-14(20)9-11-15)16(24)21-17-22-23-18(27-17)26-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,22,24)
InChIKeyRZWPMGQGWBBGFS-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.28
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 16549557) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID16549557
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H18ClN3O2S2/c1-19(2,25-15-10-8-14(20)9-11-15)16(24)21-17-22-23-18(27-17)26-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,22,24)
InChIKeyRZWPMGQGWBBGFS-UHFFFAOYSA-N
XLogP5.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.28
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-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100519904
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
2-(4-chlorophenoxy)-2-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17321003
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
CID 110825257
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3394597
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
2-(4-chlorophenoxy)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide (CID 16549557) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is RZWPMGQGWBBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-19(2,25-15-10-8-14(20)9-11-15)16(24)21-17-22-23-18(27-17)26-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,22,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 419.96 g/mol, XLogP of 5.28, 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-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 16549557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).