5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

C11H14N4OS2 — CID 82514809

IUPAC5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2csc(N3CCCCCC3)n2)o1
InChIInChI=1S/C11H14N4OS2/c17-11-14-13-9(16-11)8-7-18-10(12-8)15-5-3-1-2-4-6-15/h7H,1-6H2,(H,14,17)
InChIKeyCZAOHAJVWQUBRZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.24
Rot. Bonds2

About 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82514809) has the molecular formula C11H14N4OS2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82514809
Molecular FormulaC11H14N4OS2
Molecular Weight282.39 g/mol
Exact Mass282.06
IUPAC Name5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2csc(N3CCCCCC3)n2)o1
InChIInChI=1S/C11H14N4OS2/c17-11-14-13-9(16-11)8-7-18-10(12-8)15-5-3-1-2-4-6-15/h7H,1-6H2,(H,14,17)
InChIKeyCZAOHAJVWQUBRZ-UHFFFAOYSA-N
XLogP3.24
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

5-(4-propan-2-yl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82435615
5-[4-(methoxymethyl)-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82441844
2-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenol
CID 15984509
4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 82515030
2-(azepan-1-yl)-4-chloro-1,3-thiazole
CID 83155585
5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478416
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
4-(2,5-dimethylphenyl)-2-piperidin-1-yl-1,3-thiazole
CID 23741861
2-(azepan-1-yl)-1,3-thiazole-4-carbothioamide
CID 82514827
5-[4-methyl-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82427937
3-[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 99600302
2-piperidin-1-yl-4-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)propan-2-yl]-1,3-thiazole
CID 27060618

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82514809) is 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2csc(N3CCCCCC3)n2)o1.
What is the InChIKey of 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CZAOHAJVWQUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c17-11-14-13-9(16-11)8-7-18-10(12-8)15-5-3-1-2-4-6-15/h7H,1-6H2,(H,14,17).
What are the key properties of 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 282.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82514809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).