azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine

C29H65N7O2S2 — CID 159808302

IUPACazepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine
SMILESC1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCOC1.C1CNCSC1.C1COCN1.C1CSCN1
InChIInChI=1S/C6H13N.C5H11N.C4H9NO.C4H9NS.C4H9N.C3H7NO.C3H7NS/c1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h7H,1-6H2;6H,1-5H2;2*5H,1-4H2;5H,1-4H2;2*4H,1-3H2
InChIKeyNKRJXNHNDMTGOD-UHFFFAOYSA-N
MW608.02 g/mol
LogP2.75
Rot. Bonds

About azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine

azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine (PubChem CID 159808302) has the molecular formula C29H65N7O2S2 and a molecular weight of 608.02 g/mol. Its IUPAC name is azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine.

Molecular Properties

Compound Nameazepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine
PubChem CID159808302
Molecular FormulaC29H65N7O2S2
Molecular Weight608.02 g/mol
Exact Mass607.46
IUPAC Nameazepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine
SMILESC1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCOC1.C1CNCSC1.C1COCN1.C1CSCN1
InChIInChI=1S/C6H13N.C5H11N.C4H9NO.C4H9NS.C4H9N.C3H7NO.C3H7NS/c1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h7H,1-6H2;6H,1-5H2;2*5H,1-4H2;5H,1-4H2;2*4H,1-3H2
InChIKeyNKRJXNHNDMTGOD-UHFFFAOYSA-N
XLogP2.75
TPSA102.67 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.02
LogP ≤ 52.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine with MolForge

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Related Compounds

imidazolidine;morpholine;oxane;1,3-oxazolidine;oxolane;piperazine;piperidine;pyrrolidine;1,3-thiazolidine
CID 162108136
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CID 174945587
1,3-oxazolidine;thiolane
CID 174641795
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
1-oxa-4,16-diazacyclohenicosane
CID 66747485
morpholine;oxane;piperidine
CID 143301989
piperidine;thiomorpholine
CID 144791977
oxepane;piperazine;thiomorpholine
CID 160642361
1-oxa-4,7,10-triazacyclotridecane
CID 22755933
1,4-thiazocane
CID 22566314
1-thia-4,9-diazacycloundecane
CID 175425397

Frequently Asked Questions

What is the IUPAC name of azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine?
The IUPAC name of azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine (CID 159808302) is azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine.
What is the SMILES notation for azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine?
The canonical SMILES for azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine is C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCOC1.C1CNCSC1.C1COCN1.C1CSCN1.
What is the InChIKey of azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine?
The InChIKey is NKRJXNHNDMTGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C5H11N.C4H9NO.C4H9NS.C4H9N.C3H7NO.C3H7NS/c1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h7H,1-6H2;6H,1-5H2;2*5H,1-4H2;5H,1-4H2;2*4H,1-3H2.
What are the key properties of azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine?
azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine has a molecular weight of 608.02 g/mol, XLogP of 2.75, 0 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;1,3-oxazinane;1,3-oxazolidine;piperidine;pyrrolidine;1,3-thiazinane;1,3-thiazolidine is sourced from PubChem (CID 159808302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).