4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide

C13H22N4OS — CID 138630036

IUPAC4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide
SMILESCCC1(C)CCCN(C(=O)Nc2nc(C)ns2)CC1
InChIInChI=1S/C13H22N4OS/c1-4-13(3)6-5-8-17(9-7-13)12(18)15-11-14-10(2)16-19-11/h4-9H2,1-3H3,(H,14,15,16,18)
InChIKeyNLJIPJMJKQMDSC-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.28
Rot. Bonds2

About 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide

4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide (PubChem CID 138630036) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide
PubChem CID138630036
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide
SMILESCCC1(C)CCCN(C(=O)Nc2nc(C)ns2)CC1
InChIInChI=1S/C13H22N4OS/c1-4-13(3)6-5-8-17(9-7-13)12(18)15-11-14-10(2)16-19-11/h4-9H2,1-3H3,(H,14,15,16,18)
InChIKeyNLJIPJMJKQMDSC-UHFFFAOYSA-N
XLogP3.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide?
The IUPAC name of 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide (CID 138630036) is 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide.
What is the SMILES notation for 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide?
The canonical SMILES for 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide is CCC1(C)CCCN(C(=O)Nc2nc(C)ns2)CC1.
What is the InChIKey of 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide?
The InChIKey is NLJIPJMJKQMDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-13(3)6-5-8-17(9-7-13)12(18)15-11-14-10(2)16-19-11/h4-9H2,1-3H3,(H,14,15,16,18).
What are the key properties of 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide?
4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide has a molecular weight of 282.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)azepane-1-carboxamide is sourced from PubChem (CID 138630036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).