azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene

C229H439N27O8S2 — CID 157138072

About azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene

azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene (PubChem CID 157138072) has the molecular formula C229H439N27O8S2 and a molecular weight of 3763.35 g/mol. Its IUPAC name is azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene
• PubChem CID: 157138072
• Molecular Formula: C229H439N27O8S2
• Molecular Weight: 3763.35 g/mol
• Exact Mass: 3760.42
• IUPAC Name: azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene
• SMILES: C1=CC1.C1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CN1.C1=CNC=CC1.C1=CNC=CN1.C1=CNCC1.C1=CNCCC1.C1=COC=CC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CN1.C1CNC1.C1CO1.C1COCCO1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCN1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cocn1.c1cscn1
• InChI: InChI=1S/C9H7N.C8H6N2.C8H7N.C6H12.C6H8.C6H6.C5H11N.C5H9N.C5H7N.C5H5N.C5H6O.C5H10.C5H8.C5H6.C4H6N2.2C4H4N2.C4H9N.C4H7N.C4H5N.C4H8O2.C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.C3H3NO.C3H5NO.C3H3NS.C3H7N.C3H6.C3H4.C2H5N.C2H3N.C2H4O.36C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;8*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;5-3-1-2-4-3;1-2-5-3-4-1;1-2-4-3-1;5*1-2-3-1;36*1-2/h1-7H;1-6H;1-6,9H;1-6H2;1-2,5-6H,3-4H2;1-6H;6H,1-5H2;2,4,6H,1,3,5H2;2-6H,1H2;1-5H;2-5H,1H2;1-5H2;1-2H,3-5H2;1-4H,5H2;1-6H;2*1-4H;5H,1-4H2;1,3,5H,2,4H2;1-5H;1-4H2;1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);1-3H;1-2H2,(H,4,5);1-3H;4H,1-3H2;1-3H2;1-2H,3H2;3H,1-2H2;1-3H;1-2H2;36*1-2H3
• InChIKey: AJWAGGRNVQPYSO-UHFFFAOYSA-N
• XLogP: 71.52
• TPSA: 462.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3763.35
LogP ≤ 5	71.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene?

The IUPAC name of azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene (CID 157138072) is azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene.

What is the SMILES notation for azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene?

The canonical SMILES for azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene is C1=CC1.C1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CN1.C1=CNC=CC1.C1=CNC=CN1.C1=CNCC1.C1=CNCCC1.C1=COC=CC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CN1.C1CNC1.C1CO1.C1COCCO1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCN1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cocn1.c1cscn1.

What is the InChIKey of azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene?

The InChIKey is AJWAGGRNVQPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H6N2.C8H7N.C6H12.C6H8.C6H6.C5H11N.C5H9N.C5H7N.C5H5N.C5H6O.C5H10.C5H8.C5H6.C4H6N2.2C4H4N2.C4H9N.C4H7N.C4H5N.C4H8O2.C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.C3H3NO.C3H5NO.C3H3NS.C3H7N.C3H6.C3H4.C2H5N.C2H3N.C2H4O.36C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;8*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;5-3-1-2-4-3;1-2-5-3-4-1;1-2-4-3-1;5*1-2-3-1;36*1-2/h1-7H;1-6H;1-6,9H;1-6H2;1-2,5-6H,3-4H2;1-6H;6H,1-5H2;2,4,6H,1,3,5H2;2-6H,1H2;1-5H;2-5H,1H2;1-5H2;1-2H,3-5H2;1-4H,5H2;1-6H;2*1-4H;5H,1-4H2;1,3,5H,2,4H2;1-5H;1-4H2;1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);1-3H;1-2H2,(H,4,5);1-3H;4H,1-3H2;1-3H2;1-2H,3H2;3H,1-2H2;1-3H;1-2H2;36*1-2H3.

What are the key properties of azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene?

azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene has a molecular weight of 3763.35 g/mol, XLogP of 71.52, 0 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;azetidin-2-one;aziridine;1H-azirine;benzene;cyclobutane;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane;cyclopropene;1,4-dihydropyrazine;1,4-dihydropyridine;2,3-dihydro-1H-pyrrole;1,4-dioxane;ethane;furan;1H-imidazole;1H-indole;1,3-oxazole;oxirane;oxolane;piperidine;4H-pyran;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoline;quinoxaline;1,2,3,4-tetrahydropyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 157138072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).