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

C13H16N4O2S2 — CID 46508105

IUPAC3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(NCc2ccco2)s1
InChIInChI=1S/C13H16N4O2S2/c18-11-10(5-1-2-6-14-11)20-13-17-16-12(21-13)15-8-9-4-3-7-19-9/h3-4,7,10H,1-2,5-6,8H2,(H,14,18)(H,15,16)
InChIKeyXKMLOKCHVIIHOA-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.50
Rot. Bonds5

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

3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 46508105) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID46508105
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(NCc2ccco2)s1
InChIInChI=1S/C13H16N4O2S2/c18-11-10(5-1-2-6-14-11)20-13-17-16-12(21-13)15-8-9-4-3-7-19-9/h3-4,7,10H,1-2,5-6,8H2,(H,14,18)(H,15,16)
InChIKeyXKMLOKCHVIIHOA-UHFFFAOYSA-N
XLogP2.50
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42000514
3-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42888331
(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42009220
3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 51306830
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 35307520
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 8541815
(3S)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 42104099
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41188833
5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
2-[(1R)-1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137024703
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (CID 46508105) is 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(NCc2ccco2)s1.
What is the InChIKey of 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is XKMLOKCHVIIHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c18-11-10(5-1-2-6-14-11)20-13-17-16-12(21-13)15-8-9-4-3-7-19-9/h3-4,7,10H,1-2,5-6,8H2,(H,14,18)(H,15,16).
What are the key properties of 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 324.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 46508105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).