N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C15H12FN3OS3 — CID 7096155

IUPACN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)9-22-15-19-18-14(23-15)17-13(20)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20)
InChIKeyKPCQUAGUQCYTKM-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.21
Rot. Bonds6

About N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 7096155) has the molecular formula C15H12FN3OS3 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID7096155
Molecular FormulaC15H12FN3OS3
Molecular Weight365.48 g/mol
Exact Mass365.01
IUPAC NameN-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)9-22-15-19-18-14(23-15)17-13(20)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20)
InChIKeyKPCQUAGUQCYTKM-UHFFFAOYSA-N
XLogP4.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 7096155) is N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is KPCQUAGUQCYTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS3/c16-11-5-3-10(4-6-11)9-22-15-19-18-14(23-15)17-13(20)8-12-2-1-7-21-12/h1-7H,8-9H2,(H,17,18,20).
What are the key properties of N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 365.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 7096155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).