2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C13H13FN4O2S3 — CID 17401049

IUPAC2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H13FN4O2S3/c1-7(11(20)16-9-4-2-8(14)3-5-9)22-13-18-17-12(23-13)21-6-10(15)19/h2-5,7H,6H2,1H3,(H2,15,19)(H,16,20)
InChIKeyLUSUTQHGNXLZKV-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.37
Rot. Bonds7

About 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 17401049) has the molecular formula C13H13FN4O2S3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID17401049
Molecular FormulaC13H13FN4O2S3
Molecular Weight372.47 g/mol
Exact Mass372.02
IUPAC Name2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H13FN4O2S3/c1-7(11(20)16-9-4-2-8(14)3-5-9)22-13-18-17-12(23-13)21-6-10(15)19/h2-5,7H,6H2,1H3,(H2,15,19)(H,16,20)
InChIKeyLUSUTQHGNXLZKV-UHFFFAOYSA-N
XLogP2.37
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 17401049) is 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is CC(Sc1nnc(SCC(N)=O)s1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is LUSUTQHGNXLZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S3/c1-7(11(20)16-9-4-2-8(14)3-5-9)22-13-18-17-12(23-13)21-6-10(15)19/h2-5,7H,6H2,1H3,(H2,15,19)(H,16,20).
What are the key properties of 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 17401049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).