5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine

C9H16N4OS — CID 107460416

IUPAC5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC1(C)CCN(c2nnc(N)o2)CCS1
InChIInChI=1S/C9H16N4OS/c1-9(2)3-4-13(5-6-15-9)8-12-11-7(10)14-8/h3-6H2,1-2H3,(H2,10,11)
InChIKeyXMTYHYRCLPLDLJ-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.37
Rot. Bonds1

About 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine

5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 107460416) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID107460416
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
SMILESCC1(C)CCN(c2nnc(N)o2)CCS1
InChIInChI=1S/C9H16N4OS/c1-9(2)3-4-13(5-6-15-9)8-12-11-7(10)14-8/h3-6H2,1-2H3,(H2,10,11)
InChIKeyXMTYHYRCLPLDLJ-UHFFFAOYSA-N
XLogP1.37
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 107460427
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 107460430
5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
CID 130979599
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
CID 107460206
3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
CID 107453113
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
CID 107453067
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 107452871
4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
CID 107269428
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-propan-2-ylpyrimidin-4-amine
CID 107460240
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 107460198

Frequently Asked Questions

What is the IUPAC name of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine (CID 107460416) is 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine is CC1(C)CCN(c2nnc(N)o2)CCS1.
What is the InChIKey of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is XMTYHYRCLPLDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-9(2)3-4-13(5-6-15-9)8-12-11-7(10)14-8/h3-6H2,1-2H3,(H2,10,11).
What are the key properties of 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine?
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 228.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107460416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).