N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

C14H11N3OS3 — CID 2201446

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1
InChIInChI=1S/C14H11N3OS3/c18-12(11-7-4-8-19-11)15-13-16-17-14(21-13)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,18)
InChIKeyIPGLKRIAANYMAV-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.14
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (PubChem CID 2201446) has the molecular formula C14H11N3OS3 and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
PubChem CID2201446
Molecular FormulaC14H11N3OS3
Molecular Weight333.46 g/mol
Exact Mass333.01
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1
InChIInChI=1S/C14H11N3OS3/c18-12(11-7-4-8-19-11)15-13-16-17-14(21-13)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,18)
InChIKeyIPGLKRIAANYMAV-UHFFFAOYSA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.14
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

Bcr-abl Inhibitor II
CID 3320547
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
5-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-thiophenecarboxamide
CID 1245444
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
3-fluoro-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3152692
N-(5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 4116600
N-(1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 4501316
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 8438614
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 9460401
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 25162698
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 665475
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (CID 2201446) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1cccs1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is IPGLKRIAANYMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS3/c18-12(11-7-4-8-19-11)15-13-16-17-14(21-13)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,18).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 4.14, 5 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)thiophene-2-carboxamide is sourced from PubChem (CID 2201446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).