N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

C12H22N4OS — CID 107460427

IUPACN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(N2CCSC(C)(C)CC2)o1
InChIInChI=1S/C12H22N4OS/c1-4-13-9-10-14-15-11(17-10)16-6-5-12(2,3)18-8-7-16/h13H,4-9H2,1-3H3
InChIKeyYTRCSHRFEHIENF-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.90
Rot. Bonds4

About N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 107460427) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID107460427
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(N2CCSC(C)(C)CC2)o1
InChIInChI=1S/C12H22N4OS/c1-4-13-9-10-14-15-11(17-10)16-6-5-12(2,3)18-8-7-16/h13H,4-9H2,1-3H3
InChIKeyYTRCSHRFEHIENF-UHFFFAOYSA-N
XLogP1.90
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine 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]cyclopropanamine
CID 107460430
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
CID 107460416
N-[[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 106967471
N-[[5-(1-oxo-1,4-thiazinan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 106970443
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537
[1-[5-(ethylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106968380
N-[[5-(4,4-diethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 106961110
4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
CID 107409289
N-[[5-(4-propylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 106960424
4-[5-(ethylaminomethyl)-1,3,4-oxadiazol-2-yl]piperazine-2,6-dione
CID 106962542
N-[[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 106962492
1-[5-(ethylaminomethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-ol
CID 106960694

Frequently Asked Questions

What is the IUPAC name of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 107460427) is N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(N2CCSC(C)(C)CC2)o1.
What is the InChIKey of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is YTRCSHRFEHIENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-13-9-10-14-15-11(17-10)16-6-5-12(2,3)18-8-7-16/h13H,4-9H2,1-3H3.
What are the key properties of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 270.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 107460427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).