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

C88H191N9O9S2 — CID 159274688

About 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

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 (PubChem CID 159274688) has the molecular formula C88H191N9O9S2 and a molecular weight of 1583.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159274688
• Molecular Formula: C88H191N9O9S2
• Molecular Weight: 1583.68 g/mol
• Exact Mass: 1582.42
• IUPAC Name: 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
• SMILES: C1CCCNCC1.C1CCCOCC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.C1COCOC1.C1COCSC1.C1CSCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=CN1CCNCC1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H11N.C8H8O2.C6H13N.C6H12O.C5H10N2O.C5H11N.C5H10O.C4H10N2.C4H9NO.C4H9NS.C4H8O2.C4H8OS.12C2H6/c1-2-4-9-7-10-6-5-8(9)3-1;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;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;2*1-2-5-4-6-3-1;12*1-2/h1-4,10H,5-7H2;1-4H,5-6H2;7H,1-6H2;1-6H2;5-6H,1-4H2;6H,1-5H2;1-5H2;5-6H,1-4H2;2*5H,1-4H2;2*1-4H2;12*1-2H3
• InChIKey: KYDPYPYZLMDVBN-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 190.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 1
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.68
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C1CCCNCC1.C1CCCOCC1.C1CCNCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.C1COCOC1.C1COCSC1.C1CSCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=CN1CCNCC1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2.

What is the InChIKey of 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?

The InChIKey is KYDPYPYZLMDVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H8O2.C6H13N.C6H12O.C5H10N2O.C5H11N.C5H10O.C4H10N2.C4H9NO.C4H9NS.C4H8O2.C4H8OS.12C2H6/c1-2-4-9-7-10-6-5-8(9)3-1;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;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;2*1-2-5-4-6-3-1;12*1-2/h1-4,10H,5-7H2;1-4H,5-6H2;7H,1-6H2;1-6H2;5-6H,1-4H2;6H,1-5H2;1-5H2;5-6H,1-4H2;2*5H,1-4H2;2*1-4H2;12*1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1583.68 g/mol, XLogP of 19.41, 1 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159274688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).