2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane

C13H26N2OS — CID 114218488

IUPAC2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
SMILESCCC1CN(CCC2CSCCN2)CCCO1
InChIInChI=1S/C13H26N2OS/c1-2-13-10-15(6-3-8-16-13)7-4-12-11-17-9-5-14-12/h12-14H,2-11H2,1H3
InChIKeyAGAQAIKJTJDRAZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.58
Rot. Bonds4

About 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane

2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane (PubChem CID 114218488) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
PubChem CID114218488
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
SMILESCCC1CN(CCC2CSCCN2)CCCO1
InChIInChI=1S/C13H26N2OS/c1-2-13-10-15(6-3-8-16-13)7-4-12-11-17-9-5-14-12/h12-14H,2-11H2,1H3
InChIKeyAGAQAIKJTJDRAZ-UHFFFAOYSA-N
XLogP1.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane 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

4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane
CID 66419967
2-(2-ethyl-1,4-oxazepan-4-yl)ethanamine
CID 130485470
2-ethyl-4-(3-piperidin-2-ylpropyl)morpholine
CID 55048124
3-[2-(2-ethylmorpholin-4-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80522139
3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine
CID 66420355
3-[2-(2-ethylpiperidin-1-yl)ethyl]thiomorpholine
CID 66422321
3-[2-(4-ethoxypiperidin-1-yl)ethyl]thiomorpholine
CID 66422527
1-(2-ethyl-1,4-oxazepan-4-yl)-2-methylpropan-2-amine;hydrochloride
CID 120849628
3-[2-(2-methylpiperidin-1-yl)ethyl]thiomorpholine
CID 66422116
3-[2-(5-ethyl-2-methylpiperidin-1-yl)ethyl]thiomorpholine
CID 112734466
3-[2-(2,3-dimethylpiperidin-1-yl)ethyl]thiomorpholine
CID 66420348
3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine
CID 66422118

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
The IUPAC name of 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane (CID 114218488) is 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane.
What is the SMILES notation for 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
The canonical SMILES for 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane is CCC1CN(CCC2CSCCN2)CCCO1.
What is the InChIKey of 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
The InChIKey is AGAQAIKJTJDRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-2-13-10-15(6-3-8-16-13)7-4-12-11-17-9-5-14-12/h12-14H,2-11H2,1H3.
What are the key properties of 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane?
2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane has a molecular weight of 258.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-thiomorpholin-3-ylethyl)-1,4-oxazepane is sourced from PubChem (CID 114218488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).