N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide

C14H28N2OS — CID 86998886

IUPACN-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide
SMILESCCCCC(CC)CNC(=O)N1CCCSCC1
InChIInChI=1S/C14H28N2OS/c1-3-5-7-13(4-2)12-15-14(17)16-8-6-10-18-11-9-16/h13H,3-12H2,1-2H3,(H,15,17)
InChIKeyYFJGXLZADXJXOS-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.35
Rot. Bonds6

About N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide

N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide (PubChem CID 86998886) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide
PubChem CID86998886
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide
SMILESCCCCC(CC)CNC(=O)N1CCCSCC1
InChIInChI=1S/C14H28N2OS/c1-3-5-7-13(4-2)12-15-14(17)16-8-6-10-18-11-9-16/h13H,3-12H2,1-2H3,(H,15,17)
InChIKeyYFJGXLZADXJXOS-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2-ethylhexyl)-1,4-thiazepane-4-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 N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide (CID 86998886) is N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide is CCCCC(CC)CNC(=O)N1CCCSCC1.
What is the InChIKey of N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is YFJGXLZADXJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-3-5-7-13(4-2)12-15-14(17)16-8-6-10-18-11-9-16/h13H,3-12H2,1-2H3,(H,15,17).
What are the key properties of N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide?
N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 272.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 86998886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).