2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H12F3N3OS3 — CID 4524308

IUPAC2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H12F3N3OS3/c17-16(18,19)11-5-3-10(4-6-11)9-25-15-22-21-14(26-15)20-13(23)8-12-2-1-7-24-12/h1-7H,8-9H2,(H,20,21,23)
InChIKeyHPZLLNQNMIJGDF-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.09
Rot. Bonds6

About 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4524308) has the molecular formula C16H12F3N3OS3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4524308
Molecular FormulaC16H12F3N3OS3
Molecular Weight415.49 g/mol
Exact Mass415.01
IUPAC Name2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H12F3N3OS3/c17-16(18,19)11-5-3-10(4-6-11)9-25-15-22-21-14(26-15)20-13(23)8-12-2-1-7-24-12/h1-7H,8-9H2,(H,20,21,23)
InChIKeyHPZLLNQNMIJGDF-UHFFFAOYSA-N
XLogP5.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.09
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 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 4524308) is 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccs1)Nc1nnc(SCc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HPZLLNQNMIJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS3/c17-16(18,19)11-5-3-10(4-6-11)9-25-15-22-21-14(26-15)20-13(23)8-12-2-1-7-24-12/h1-7H,8-9H2,(H,20,21,23).
What are the key properties of 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4524308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).