2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone

C10H16N4OS2 — CID 4805007

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone
SMILESNc1nnc(SCC(=O)N2CCCCCC2)s1
InChIInChI=1S/C10H16N4OS2/c11-9-12-13-10(17-9)16-7-8(15)14-5-3-1-2-4-6-14/h1-7H2,(H2,11,12)
InChIKeyLSRIILNBFZFLAS-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.62
Rot. Bonds3

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone (PubChem CID 4805007) has the molecular formula C10H16N4OS2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone
PubChem CID4805007
Molecular FormulaC10H16N4OS2
Molecular Weight272.40 g/mol
Exact Mass272.08
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone
SMILESNc1nnc(SCC(=O)N2CCCCCC2)s1
InChIInChI=1S/C10H16N4OS2/c11-9-12-13-10(17-9)16-7-8(15)14-5-3-1-2-4-6-14/h1-7H2,(H2,11,12)
InChIKeyLSRIILNBFZFLAS-UHFFFAOYSA-N
XLogP1.62
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone (CID 4805007) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone is Nc1nnc(SCC(=O)N2CCCCCC2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
The InChIKey is LSRIILNBFZFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS2/c11-9-12-13-10(17-9)16-7-8(15)14-5-3-1-2-4-6-14/h1-7H2,(H2,11,12).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone has a molecular weight of 272.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 4805007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).