azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane

C132H270N6O14S12 — CID 157399336

IUPACazepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane
SMILESC1CC1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1CCSC1.C1CCSCC1.C1CCSCC1.C1CNC1.C1CNCCOC1.C1CNCCSC1.C1CO1.C1COC1.C1COCCO1.C1COCCOC1.C1COCCSC1.C1COCCSC1.C1CS1.C1CSC1.C1CSCCO1.C1CSCCS1.CCCC1CCCCCNC1
InChIInChI=1S/C10H21N.C7H14.C6H13N.C6H12O.C6H12S.C6H12.C5H11NO.C5H11NS.C5H11N.C5H10O2.2C5H10OS.2C5H10O.2C5H10S.C5H10.C4H8O2.C4H8OS.C4H8O.C4H8S2.C4H8S.C3H7N.C3H6O.C3H6S.C3H6.C2H4O.C2H4S/c1-2-6-10-7-4-3-5-8-11-9-10;4*1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;2*1-2-6-3-5-7-4-1;1-2-4-6-5-3-1;1-2-6-4-5-7-3-1;2*1-2-6-3-5-7-4-1;4*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;3*1-2-4-3-1;3*1-2-3-1/h10-11H,2-9H2,1H3;1-7H2;7H,1-6H2;2*1-6H2;1-6H2;2*6H,1-5H2;6H,1-5H2;3*1-5H2;4*1-5H2;1-5H2;2*1-4H2;1-4H2;1-4H2;1-4H2;4H,1-3H2;2*1-3H2;1-3H2;2*1-2H2
InChIKeyBMYLZCKNNFEYPZ-UHFFFAOYSA-N
MW2550.44 g/mol
LogP32.95
Rot. Bonds2

About azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane

azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane (PubChem CID 157399336) has the molecular formula C132H270N6O14S12 and a molecular weight of 2550.44 g/mol. Its IUPAC name is azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane.

Molecular Properties

Compound Nameazepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane
PubChem CID157399336
Molecular FormulaC132H270N6O14S12
Molecular Weight2550.44 g/mol
Exact Mass2547.72
IUPAC Nameazepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane
SMILESC1CC1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1CCSC1.C1CCSCC1.C1CCSCC1.C1CNC1.C1CNCCOC1.C1CNCCSC1.C1CO1.C1COC1.C1COCCO1.C1COCCOC1.C1COCCSC1.C1COCCSC1.C1CS1.C1CSC1.C1CSCCO1.C1CSCCS1.CCCC1CCCCCNC1
InChIInChI=1S/C10H21N.C7H14.C6H13N.C6H12O.C6H12S.C6H12.C5H11NO.C5H11NS.C5H11N.C5H10O2.2C5H10OS.2C5H10O.2C5H10S.C5H10.C4H8O2.C4H8OS.C4H8O.C4H8S2.C4H8S.C3H7N.C3H6O.C3H6S.C3H6.C2H4O.C2H4S/c1-2-6-10-7-4-3-5-8-11-9-10;4*1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;2*1-2-6-3-5-7-4-1;1-2-4-6-5-3-1;1-2-6-4-5-7-3-1;2*1-2-6-3-5-7-4-1;4*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;3*1-2-4-3-1;3*1-2-3-1/h10-11H,2-9H2,1H3;1-7H2;7H,1-6H2;2*1-6H2;1-6H2;2*6H,1-5H2;6H,1-5H2;3*1-5H2;4*1-5H2;1-5H2;2*1-4H2;1-4H2;1-4H2;1-4H2;4H,1-3H2;2*1-3H2;1-3H2;2*1-2H2
InChIKeyBMYLZCKNNFEYPZ-UHFFFAOYSA-N
XLogP32.95
TPSA204.70 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds2
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002550.44
LogP ≤ 532.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane?
The IUPAC name of azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane (CID 157399336) is azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane.
What is the SMILES notation for azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane?
The canonical SMILES for azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane is C1CC1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1CCSC1.C1CCSCC1.C1CCSCC1.C1CNC1.C1CNCCOC1.C1CNCCSC1.C1CO1.C1COC1.C1COCCO1.C1COCCOC1.C1COCCSC1.C1COCCSC1.C1CS1.C1CSC1.C1CSCCO1.C1CSCCS1.CCCC1CCCCCNC1.
What is the InChIKey of azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane?
The InChIKey is BMYLZCKNNFEYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C7H14.C6H13N.C6H12O.C6H12S.C6H12.C5H11NO.C5H11NS.C5H11N.C5H10O2.2C5H10OS.2C5H10O.2C5H10S.C5H10.C4H8O2.C4H8OS.C4H8O.C4H8S2.C4H8S.C3H7N.C3H6O.C3H6S.C3H6.C2H4O.C2H4S/c1-2-6-10-7-4-3-5-8-11-9-10;4*1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;2*1-2-6-3-5-7-4-1;1-2-4-6-5-3-1;1-2-6-4-5-7-3-1;2*1-2-6-3-5-7-4-1;4*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-4-5-3-1;3*1-2-4-3-1;3*1-2-3-1/h10-11H,2-9H2,1H3;1-7H2;7H,1-6H2;2*1-6H2;1-6H2;2*6H,1-5H2;6H,1-5H2;3*1-5H2;4*1-5H2;1-5H2;2*1-4H2;1-4H2;1-4H2;1-4H2;4H,1-3H2;2*1-3H2;1-3H2;2*1-2H2.
What are the key properties of azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane?
azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane has a molecular weight of 2550.44 g/mol, XLogP of 32.95, 2 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;azetidine;cycloheptane;cyclohexane;cyclopentane;cyclopropane;1,4-dioxane;1,4-dioxepane;1,4-dithiane;oxane;1,4-oxathiane;bis(1,4-oxathiepane);1,4-oxazepane;oxepane;oxetane;oxirane;oxolane;piperidine;3-propylazocane;thiane;1,4-thiazepane;thiepane;thietane;thiirane;thiolane is sourced from PubChem (CID 157399336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).