2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine

C115H245N11O8S2 — CID 157472190

IUPAC2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine
SMILESC1CC2CC1C1CNCC21.C1CC2CC2N1.C1CCCNCC1.C1CCCOCC1.C1CCNCC1.C1CCOCC1.C1CCSCC1.C1CNCCN1.C1COCCN1.C1COCOC1.C1CSCCN1.C1NCC2CC12.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=CN1CCNCC1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C10H12.C9H15N.C8H8O2.C6H13N.C6H12O.C5H10N2O.2C5H9N.C5H11N.C5H10O.C5H10S.C4H10N2.C4H9NO.C4H9NS.C4H8O2.15C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-7-3-6(1)8-4-10-5-9(7)8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-6-7-5-3-1;8-5-7-3-1-6-2-4-7;1-4-2-6-3-5(1)4;1-2-6-5-3-4(1)5;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;1-2-5-4-6-3-1;15*1-2/h1-2,5-6H,3-4,7-8H2;6-10H,1-5H2;1-4H,5-6H2;7H,1-6H2;1-6H2;5-6H,1-4H2;2*4-6H,1-3H2;6H,1-5H2;2*1-5H2;5-6H,1-4H2;2*5H,1-4H2;1-4H2;15*1-2H3
InChIKeyBVEAQFNNPMIISR-UHFFFAOYSA-N
MW1974.43 g/mol
LogP26.38
Rot. Bonds1

About 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine

2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine (PubChem CID 157472190) has the molecular formula C115H245N11O8S2 and a molecular weight of 1974.43 g/mol. Its IUPAC name is 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine.

Molecular Properties

Compound Name2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine
PubChem CID157472190
Molecular FormulaC115H245N11O8S2
Molecular Weight1974.43 g/mol
Exact Mass1972.85
IUPAC Name2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine
SMILESC1CC2CC1C1CNCC21.C1CC2CC2N1.C1CCCNCC1.C1CCCOCC1.C1CCNCC1.C1CCOCC1.C1CCSCC1.C1CNCCN1.C1COCCN1.C1COCOC1.C1CSCCN1.C1NCC2CC12.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=CN1CCNCC1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C10H12.C9H15N.C8H8O2.C6H13N.C6H12O.C5H10N2O.2C5H9N.C5H11N.C5H10O.C5H10S.C4H10N2.C4H9NO.C4H9NS.C4H8O2.15C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-7-3-6(1)8-4-10-5-9(7)8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-6-7-5-3-1;8-5-7-3-1-6-2-4-7;1-4-2-6-3-5(1)4;1-2-6-5-3-4(1)5;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;1-2-5-4-6-3-1;15*1-2/h1-2,5-6H,3-4,7-8H2;6-10H,1-5H2;1-4H,5-6H2;7H,1-6H2;1-6H2;5-6H,1-4H2;2*4-6H,1-3H2;6H,1-5H2;2*1-5H2;5-6H,1-4H2;2*5H,1-4H2;1-4H2;15*1-2H3
InChIKeyBVEAQFNNPMIISR-UHFFFAOYSA-N
XLogP26.38
TPSA205.22 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.43
LogP ≤ 526.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine with MolForge

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Related Compounds

azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;1,3-oxathiane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydroisoquinoline;thiomorpholine
CID 159274688
2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;morpholine;oxane;piperidine;1,2,3,4-tetrahydroquinoline;thiane;thiomorpholine
CID 159628240
cyclohexane;cyclopentane;ethane;nonakis(2-methylpropane);morpholine;oxane;oxolane;piperazine;piperidine;pyrrolidine;thiomorpholine
CID 162002858
azepane;azetidine;aziridine;1,4-diazepane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;1,4-dithiepane;1-methylpiperidin-4-ol;morpholine;oxane;1,4-oxathiane;1,4-oxathiepane;1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperazine;piperidine;pyrrolidine;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane;thiomorpholine
CID 158070579
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine
CID 157345771
cyclohexane;cyclopentane;oxane;oxolane;tris(piperidine);bis(pyrrolidine);thiane;thiolane
CID 159787478
2,3-dihydro-1,4-benzodioxine;1,3-oxazolidin-2-one;piperidine
CID 90272502
azepane;cyclobutane;cycloheptane;cycloheptene;bis(cyclohexane);cyclohexene;cyclooctane;bis(cyclopentane);cyclopentene;bis(3,4-dihydro-2H-pyrrole);1,4-dioxane;1,3-dioxolane;1,4-dithiane;morpholine;1,3-oxazolidine;oxepane;bis(pyrrolidine);2,3,6,7-tetrahydro-1H-azepine;thiepane;thiomorpholine
CID 158157348
oxepane;piperazine;thiomorpholine
CID 160642361
azepane;azetidine;2,3-dihydro-1,4-benzodioxine;1,1-dioxo-1,2-thiazolidin-3-one;ethane;imidazolidine-2,4-dione;imidazolidin-2-one;methane;morpholine;oxane;oxepane;oxolane;piperidine;pyrrolidine;pyrrolidine-2,5-dione;pyrrolidin-2-one;1,2-thiazolidine 1,1-dioxide;thiolane;thiolane 1,1-dioxide
CID 159191203
2,3-dihydro-1,4-benzodioxine;piperazine
CID 68694467
azepane;1-benzofuran;1-benzothiophene;bicyclo[3.1.1]heptane;bicyclo[2.2.2]octane;cyclobutane;cycloheptane;cyclopentane;1,4-diazepane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indole;methane;nonadecakis(2-methylpropane);morpholine;oxane;1,4-oxazepane;piperazine;piperidine;propan-2-ylcyclopropane;pyrrolidine
CID 162037298

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine?
The IUPAC name of 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine (CID 157472190) is 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine.
What is the SMILES notation for 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine?
The canonical SMILES for 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine is C1CC2CC1C1CNCC21.C1CC2CC2N1.C1CCCNCC1.C1CCCOCC1.C1CCNCC1.C1CCOCC1.C1CCSCC1.C1CNCCN1.C1COCCN1.C1COCOC1.C1CSCCN1.C1NCC2CC12.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=CN1CCNCC1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine?
The InChIKey is BVEAQFNNPMIISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H15N.C8H8O2.C6H13N.C6H12O.C5H10N2O.2C5H9N.C5H11N.C5H10O.C5H10S.C4H10N2.C4H9NO.C4H9NS.C4H8O2.15C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-7-3-6(1)8-4-10-5-9(7)8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-6-7-5-3-1;8-5-7-3-1-6-2-4-7;1-4-2-6-3-5(1)4;1-2-6-5-3-4(1)5;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;1-2-5-4-6-3-1;15*1-2/h1-2,5-6H,3-4,7-8H2;6-10H,1-5H2;1-4H,5-6H2;7H,1-6H2;1-6H2;5-6H,1-4H2;2*4-6H,1-3H2;6H,1-5H2;2*1-5H2;5-6H,1-4H2;2*5H,1-4H2;1-4H2;15*1-2H3.
What are the key properties of 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine?
2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine has a molecular weight of 1974.43 g/mol, XLogP of 26.38, 1 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.1.0]hexane;3-azabicyclo[3.1.0]hexane;4-azatricyclo[5.2.1.02,6]decane;azepane;2,3-dihydro-1,4-benzodioxine;1,3-dioxane;ethane;morpholine;oxane;oxepane;piperazine;piperazine-1-carbaldehyde;piperidine;1,2,3,4-tetrahydronaphthalene;thiane;thiomorpholine is sourced from PubChem (CID 157472190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).