(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one

C8H11N3OS2 — CID 42104099

IUPAC(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
SMILESO=C1NCCCC[C@@H]1Sc1nncs1
InChIInChI=1S/C8H11N3OS2/c12-7-6(3-1-2-4-9-7)14-8-11-10-5-13-8/h5-6H,1-4H2,(H,9,12)/t6-/m0/s1
InChIKeyWOHLAGIZCLXWTJ-LURJTMIESA-N
MW229.33 g/mol
LogP1.30
Rot. Bonds2

About (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one

(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one (PubChem CID 42104099) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
PubChem CID42104099
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Name(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
SMILESO=C1NCCCC[C@@H]1Sc1nncs1
InChIInChI=1S/C8H11N3OS2/c12-7-6(3-1-2-4-9-7)14-8-11-10-5-13-8/h5-6H,1-4H2,(H,9,12)/t6-/m0/s1
InChIKeyWOHLAGIZCLXWTJ-LURJTMIESA-N
XLogP1.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42888331
1-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 127002454
3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
CID 43050818
3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 46508105
3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 51306830
(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42009220
N-cyclopropyl-N-[5-(2-oxoazepan-3-yl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 24630415
3-(1-methyltetrazol-5-yl)sulfanylazepan-2-one
CID 42930234
3-(2-methylfuran-3-yl)sulfanylazepan-2-one
CID 86799316
(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42000514
3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one
CID 43300094
3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one
CID 43038027

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
The IUPAC name of (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one (CID 42104099) is (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one.
What is the SMILES notation for (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
The canonical SMILES for (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one is O=C1NCCCC[C@@H]1Sc1nncs1.
What is the InChIKey of (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
The InChIKey is WOHLAGIZCLXWTJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3OS2/c12-7-6(3-1-2-4-9-7)14-8-11-10-5-13-8/h5-6H,1-4H2,(H,9,12)/t6-/m0/s1.
What are the key properties of (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one has a molecular weight of 229.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one is sourced from PubChem (CID 42104099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).