N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide

C24H21N3O2S3 — CID 100582559

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S3/c28-22(25-23-26-27-24(32-23)31-17-18-7-3-1-4-8-18)19-11-13-20(14-12-19)29-15-16-30-21-9-5-2-6-10-21/h1-14H,15-17H2,(H,25,26,28)
InChIKeyUUDOHLIRLPBNJU-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.25
Rot. Bonds10

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 100582559) has the molecular formula C24H21N3O2S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID100582559
Molecular FormulaC24H21N3O2S3
Molecular Weight479.65 g/mol
Exact Mass479.08
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C24H21N3O2S3/c28-22(25-23-26-27-24(32-23)31-17-18-7-3-1-4-8-18)19-11-13-20(14-12-19)29-15-16-30-21-9-5-2-6-10-21/h1-14H,15-17H2,(H,25,26,28)
InChIKeyUUDOHLIRLPBNJU-UHFFFAOYSA-N
XLogP6.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-propoxybenzamide
CID 26175377
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100770222
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
CID 16651015
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33166888
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide (CID 100582559) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is UUDOHLIRLPBNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S3/c28-22(25-23-26-27-24(32-23)31-17-18-7-3-1-4-8-18)19-11-13-20(14-12-19)29-15-16-30-21-9-5-2-6-10-21/h1-14H,15-17H2,(H,25,26,28).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 479.65 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 100582559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).