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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 159191203) has the molecular formula C123H303N13O19S4 and a molecular weight of 2397.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	159191203
Molecular Formula	C123H303N13O19S4
Molecular Weight	2397.12 g/mol
Exact Mass	2395.20
IUPAC Name	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
SMILES	C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1CCCNCC1.C1CCCOCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCSC1.C1CNC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCC(=O)N1.O=C1CCCN1.O=C1CCS(=O)(=O)N1.O=C1CNC(=O)N1.O=C1NCCN1.O=S1(=O)CCCC1.O=S1(=O)CCCN1.c1ccc2c(c1)OCCO2
InChI	InChI=1S/C8H8O2.C6H13N.C6H12O.C5H11N.C5H10O.C4H5NO2.C4H9NO.C4H7NO.C4H9N.C4H8O2S.C4H8O.C4H8S.C3H4N2O2.C3H6N2O.C3H5NO3S.C3H7NO2S.C3H7N.17C2H6.16CH4/c1-2-4-8-7(3-1)9-5-6-10-8;21-2-4-6-7-5-3-1;21-2-4-6-5-3-1;6-3-1-2-4(7)5-3;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-2-4-5-3-1;5-7(6)3-1-2-4-7;21-2-4-5-3-1;6-2-1-4-3(7)5-2;6-3-4-1-2-5-3;5-3-1-2-8(6,7)4-3;5-7(6)3-1-2-4-7;1-2-4-3-1;171-2;;;;;;;;;;;;;;;;/h1-4H,5-6H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H2;1-2H2,(H,5,6,7);5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-4H2;21-4H2;1H2,(H2,4,5,6,7);1-2H2,(H2,4,5,6);1-2H2,(H,4,5);4H,1-3H2;4H,1-3H2;171-2H3;16*1H4
InChIKey	KOCLHJSRBXQNMV-UHFFFAOYSA-N
XLogP	31.81
TPSA	433.68 Å²
H-Bond Donors	13
H-Bond Acceptors	25
Rotatable Bonds
Heavy Atoms	159
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2397.12
LogP ≤ 5	31.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1CCCNCC1.C1CCCOCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCSC1.C1CNC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCC(=O)N1.O=C1CCCN1.O=C1CCS(=O)(=O)N1.O=C1CNC(=O)N1.O=C1NCCN1.O=S1(=O)CCCC1.O=S1(=O)CCCN1.c1ccc2c(c1)OCCO2.

What is the InChIKey of 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?

The InChIKey is KOCLHJSRBXQNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H13N.C6H12O.C5H11N.C5H10O.C4H5NO2.C4H9NO.C4H7NO.C4H9N.C4H8O2S.C4H8O.C4H8S.C3H4N2O2.C3H6N2O.C3H5NO3S.C3H7NO2S.C3H7N.17C2H6.16CH4/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;6-3-1-2-4(7)5-3;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-2-4-5-3-1;5-7(6)3-1-2-4-7;2*1-2-4-5-3-1;6-2-1-4-3(7)5-2;6-3-4-1-2-5-3;5-3-1-2-8(6,7)4-3;5-7(6)3-1-2-4-7;1-2-4-3-1;17*1-2;;;;;;;;;;;;;;;;/h1-4H,5-6H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H2;1-2H2,(H,5,6,7);5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-4H2;2*1-4H2;1H2,(H2,4,5,6,7);1-2H2,(H2,4,5,6);1-2H2,(H,4,5);4H,1-3H2;4H,1-3H2;17*1-2H3;16*1H4.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159191203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).