oxepane;piperazine;thiomorpholine

C14H31N3OS — CID 160642361

IUPACoxepane;piperazine;thiomorpholine
SMILESC1CCCOCC1.C1CNCCN1.C1CSCCN1
InChIInChI=1S/C6H12O.C4H10N2.C4H9NS/c1-2-4-6-7-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1/h1-6H2;5-6H,1-4H2;5H,1-4H2
InChIKeyRJIPYWRDUVOBCN-UHFFFAOYSA-N
MW289.49 g/mol
LogP1.08
Rot. Bonds

About oxepane;piperazine;thiomorpholine

oxepane;piperazine;thiomorpholine (PubChem CID 160642361) has the molecular formula C14H31N3OS and a molecular weight of 289.49 g/mol. Its IUPAC name is oxepane;piperazine;thiomorpholine.

Molecular Properties

Compound Nameoxepane;piperazine;thiomorpholine
PubChem CID160642361
Molecular FormulaC14H31N3OS
Molecular Weight289.49 g/mol
Exact Mass289.22
IUPAC Nameoxepane;piperazine;thiomorpholine
SMILESC1CCCOCC1.C1CNCCN1.C1CSCCN1
InChIInChI=1S/C6H12O.C4H10N2.C4H9NS/c1-2-4-6-7-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1/h1-6H2;5-6H,1-4H2;5H,1-4H2
InChIKeyRJIPYWRDUVOBCN-UHFFFAOYSA-N
XLogP1.08
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321739
oxane;piperazine
CID 20521858
cyclohexane;cyclopentane;ethane;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;pyrrolidine;thiomorpholine
CID 162002858
cyclohexane;cyclopentane;oxane;oxolane;tris(piperidine);bis(pyrrolidine);thiane;thiolane
CID 159787478
imidazolidine;morpholine;oxane;1,3-oxazolidine;oxolane;piperazine;piperidine;pyrrolidine;1,3-thiazolidine
CID 162108136
azepane;azocane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;oxepane;oxocane
CID 157321050
cyclopentane;oxolane;pyrrolidine
CID 161204353
oxane;thiane
CID 67464677
piperidine;thiomorpholine
CID 144791977
1,4-dithiane;oxolane
CID 174407704
cyclohexane;cyclopentane;cyclopropane;oxane;oxetane;oxolane;pyrrolidine
CID 161075401
1-thia-4,9-diazacycloundecane
CID 175425397

Frequently Asked Questions

What is the IUPAC name of oxepane;piperazine;thiomorpholine?
The IUPAC name of oxepane;piperazine;thiomorpholine (CID 160642361) is oxepane;piperazine;thiomorpholine.
What is the SMILES notation for oxepane;piperazine;thiomorpholine?
The canonical SMILES for oxepane;piperazine;thiomorpholine is C1CCCOCC1.C1CNCCN1.C1CSCCN1.
What is the InChIKey of oxepane;piperazine;thiomorpholine?
The InChIKey is RJIPYWRDUVOBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C4H10N2.C4H9NS/c1-2-4-6-7-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1/h1-6H2;5-6H,1-4H2;5H,1-4H2.
What are the key properties of oxepane;piperazine;thiomorpholine?
oxepane;piperazine;thiomorpholine has a molecular weight of 289.49 g/mol, XLogP of 1.08, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane;piperazine;thiomorpholine is sourced from PubChem (CID 160642361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).