azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

C187H314N52O21S7 — CID 157196541

About azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 157196541) has the molecular formula C187H314N52O21S7 and a molecular weight of 3851.38 g/mol. Its IUPAC name is azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

• Compound Name: azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
• PubChem CID: 157196541
• Molecular Formula: C187H314N52O21S7
• Molecular Weight: 3851.38 g/mol
• Exact Mass: 3848.31
• IUPAC Name: azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
• SMILES: C1=CCNCC1.C1=CCOCC1.C1=CNCCC1.C1=COCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CN1.C1CNC1.C1CNCCN1.C1CNCCNC1.C1CNCCOC1.C1COC1.C1COCCN1.C1COCCO1.O=C1C=CC=CC1.O=C1CCCN1.O=C1CNCCN1.O=S1(=O)CCCNCC1.O=S1(=O)CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1
• InChI: InChI=1S/C6H13N.C6H6O.2C6H12.C6H6.C5H12N2.C5H11NO2S.C5H11NO.C5H11N.2C5H9N.C5H5N.C5H10O.2C5H8O.C5H10.C4H8N2O.C4H10N2.3C4H4N2.C4H9NO2S.C4H9NO.C4H7NO.C4H9N.C4H5N.C4H8O2.C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.2C3H3NO.2C3H3NS.C3H7N.C3H6O.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.C2H5N.CH2N4/c1-2-4-6-7-5-3-1;7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-6-4-5-7-3-1;7-9(8)4-1-2-6-3-5-9;1-2-6-3-5-7-4-1;7*1-2-4-6-5-3-1;1-2-4-5-3-1;7-4-3-5-1-2-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;6-4-2-1-3-5-4;2*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;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-4-3-1;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-3-1;1-2-4-5-3-1/h7H,1-6H2;1-4H,5H2;2*1-6H2;1-6H;6-7H,1-5H2;6H,1-5H2;6H,1-5H2;6H,1-5H2;2,4,6H,1,3,5H2;1-2,6H,3-5H2;1-5H;1-5H2;2,4H,1,3,5H2;1-2H,3-5H2;1-5H2;5H,1-3H2,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-5H;1-4H2;1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);4*1-3H;4H,1-3H2;1-3H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;3H,1-2H2;1H,(H,2,3,4,5)
• InChIKey: AQHVDJHINGRCLQ-UHFFFAOYSA-N
• XLogP: 26.47
• TPSA: 950.37 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 70
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3851.38
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	70

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 azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The IUPAC name of azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 157196541) is azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

What is the SMILES notation for azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The canonical SMILES for azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is C1=CCNCC1.C1=CCOCC1.C1=CNCCC1.C1=COCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CN1.C1CNC1.C1CNCCN1.C1CNCCNC1.C1CNCCOC1.C1COC1.C1COCCN1.C1COCCO1.O=C1C=CC=CC1.O=C1CCCN1.O=C1CNCCN1.O=S1(=O)CCCNCC1.O=S1(=O)CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1.

What is the InChIKey of azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The InChIKey is AQHVDJHINGRCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H6O.2C6H12.C6H6.C5H12N2.C5H11NO2S.C5H11NO.C5H11N.2C5H9N.C5H5N.C5H10O.2C5H8O.C5H10.C4H8N2O.C4H10N2.3C4H4N2.C4H9NO2S.C4H9NO.C4H7NO.C4H9N.C4H5N.C4H8O2.C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.2C3H3NO.2C3H3NS.C3H7N.C3H6O.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.C2H5N.CH2N4/c1-2-4-6-7-5-3-1;7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-6-4-5-7-3-1;7-9(8)4-1-2-6-3-5-9;1-2-6-3-5-7-4-1;7*1-2-4-6-5-3-1;1-2-4-5-3-1;7-4-3-5-1-2-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;6-4-2-1-3-5-4;2*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;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-4-3-1;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-3-1;1-2-4-5-3-1/h7H,1-6H2;1-4H,5H2;2*1-6H2;1-6H;6-7H,1-5H2;6H,1-5H2;6H,1-5H2;6H,1-5H2;2,4,6H,1,3,5H2;1-2,6H,3-5H2;1-5H;1-5H2;2,4H,1,3,5H2;1-2H,3-5H2;1-5H2;5H,1-3H2,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-5H;1-4H2;1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);4*1-3H;4H,1-3H2;1-3H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;3H,1-2H2;1H,(H,2,3,4,5).

What are the key properties of azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 3851.38 g/mol, XLogP of 26.47, 0 rotatable bonds, 24 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for azepane;azetidine;aziridine;benzene;cyclobutane;cyclohexa-2,4-dien-1-one;bis(cyclohexane);cyclopentane;cyclopropane;1,4-diazepane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;morpholine;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;piperazine;piperazin-2-one;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,4-thiazepane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 157196541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).