N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C18H14FN7OS3 — CID 18874241

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H14FN7OS3/c19-13-6-8-14(9-7-13)26-17(22-24-25-26)28-11-15(27)20-16-21-23-18(30-16)29-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,27)
InChIKeyHZXFVIWGUBPMIZ-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.68
Rot. Bonds8

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 18874241) has the molecular formula C18H14FN7OS3 and a molecular weight of 459.56 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID18874241
Molecular FormulaC18H14FN7OS3
Molecular Weight459.56 g/mol
Exact Mass459.04
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H14FN7OS3/c19-13-6-8-14(9-7-13)26-17(22-24-25-26)28-11-15(27)20-16-21-23-18(30-16)29-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,27)
InChIKeyHZXFVIWGUBPMIZ-UHFFFAOYSA-N
XLogP3.68
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9458997
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43071680
2-benzylsulfanyl-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827744
N-(4-ethylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874225
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43043806
2-(4-bromophenyl)sulfanyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549507
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[4-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 43811703
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 35271332
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 18874241) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is HZXFVIWGUBPMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7OS3/c19-13-6-8-14(9-7-13)26-17(22-24-25-26)28-11-15(27)20-16-21-23-18(30-16)29-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21,27).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 459.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 18874241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).