3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one

C11H16N4OS2 — CID 42888331

IUPAC3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(NC2CC2)s1
InChIInChI=1S/C11H16N4OS2/c16-9-8(3-1-2-6-12-9)17-11-15-14-10(18-11)13-7-4-5-7/h7-8H,1-6H2,(H,12,16)(H,13,14)
InChIKeyBRJOOBUXRFKGPH-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.87
Rot. Bonds4

About 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one

3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 42888331) has the molecular formula C11H16N4OS2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID42888331
Molecular FormulaC11H16N4OS2
Molecular Weight284.41 g/mol
Exact Mass284.08
IUPAC Name3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(NC2CC2)s1
InChIInChI=1S/C11H16N4OS2/c16-9-8(3-1-2-6-12-9)17-11-15-14-10(18-11)13-7-4-5-7/h7-8H,1-6H2,(H,12,16)(H,13,14)
InChIKeyBRJOOBUXRFKGPH-UHFFFAOYSA-N
XLogP1.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (CID 42888331) is 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(NC2CC2)s1.
What is the InChIKey of 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is BRJOOBUXRFKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS2/c16-9-8(3-1-2-6-12-9)17-11-15-14-10(18-11)13-7-4-5-7/h7-8H,1-6H2,(H,12,16)(H,13,14).
What are the key properties of 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 284.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 42888331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).