[1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone

C117H178N20O7S2 — CID 158349123

About [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone

[1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone (PubChem CID 158349123) has the molecular formula C117H178N20O7S2 and a molecular weight of 2040.98 g/mol. Its IUPAC name is [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone
• PubChem CID: 158349123
• Molecular Formula: C117H178N20O7S2
• Molecular Weight: 2040.98 g/mol
• Exact Mass: 2039.36
• IUPAC Name: [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone
• SMILES: C=CCC(CC)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CC(C)(C(=O)c1ccc(N2CCCNCC2)cc1)N1CCOCC1.CC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCSCC1.CSc1ccc(C(=O)C(C)(C)N2CCCNCC2)cc1.O=C(c1ccc(N2CCCNCC2)cc1)C1(N2CCCNCC2)CCCCC1.O=C(c1ccc(N2CCNCC2)cc1)C1(N2CCNCC2)CCCC1
• InChI: InChI=1S/C23H36N4O.C21H32N4O.C20H30N4O.C19H29N3O2.C18H27N3OS.C16H24N2OS/c28-22(20-6-8-21(9-7-20)26-16-4-12-24-14-18-26)23(10-2-1-3-11-23)27-17-5-13-25-15-19-27;1-3-9-21(4-2,25-16-12-23-13-17-25)20(26)18-5-7-19(8-6-18)24-14-10-22-11-15-24;25-19(20(7-1-2-8-20)24-15-11-22-12-16-24)17-3-5-18(6-4-17)23-13-9-21-10-14-23;1-19(2,22-12-14-24-15-13-22)18(23)16-4-6-17(7-5-16)21-10-3-8-20-9-11-21;1-18(2,21-11-13-23-14-12-21)17(22)15-3-5-16(6-4-15)20-9-7-19-8-10-20;1-16(2,18-11-4-9-17-10-12-18)15(19)13-5-7-14(20-3)8-6-13/h6-9,24-25H,1-5,10-19H2;3,5-8,22-23H,1,4,9-17H2,2H3;3-6,21-22H,1-2,7-16H2;4-7,20H,3,8-15H2,1-2H3;3-6,19H,7-14H2,1-2H3;5-8,17H,4,9-12H2,1-3H3
• InChIKey: GSCGYXULSDJESF-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 255.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.98
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone?

The IUPAC name of [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone (CID 158349123) is [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone.

What is the SMILES notation for [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone?

The canonical SMILES for [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone is C=CCC(CC)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCNCC1.CC(C)(C(=O)c1ccc(N2CCCNCC2)cc1)N1CCOCC1.CC(C)(C(=O)c1ccc(N2CCNCC2)cc1)N1CCSCC1.CSc1ccc(C(=O)C(C)(C)N2CCCNCC2)cc1.O=C(c1ccc(N2CCCNCC2)cc1)C1(N2CCCNCC2)CCCCC1.O=C(c1ccc(N2CCNCC2)cc1)C1(N2CCNCC2)CCCC1.

What is the InChIKey of [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone?

The InChIKey is GSCGYXULSDJESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O.C21H32N4O.C20H30N4O.C19H29N3O2.C18H27N3OS.C16H24N2OS/c28-22(20-6-8-21(9-7-20)26-16-4-12-24-14-18-26)23(10-2-1-3-11-23)27-17-5-13-25-15-19-27;1-3-9-21(4-2,25-16-12-23-13-17-25)20(26)18-5-7-19(8-6-18)24-14-10-22-11-15-24;25-19(20(7-1-2-8-20)24-15-11-22-12-16-24)17-3-5-18(6-4-17)23-13-9-21-10-14-23;1-19(2,22-12-14-24-15-13-22)18(23)16-4-6-17(7-5-16)21-10-3-8-20-9-11-21;1-18(2,21-11-13-23-14-12-21)17(22)15-3-5-16(6-4-15)20-9-7-19-8-10-20;1-16(2,18-11-4-9-17-10-12-18)15(19)13-5-7-14(20-3)8-6-13/h6-9,24-25H,1-5,10-19H2;3,5-8,22-23H,1,4,9-17H2,2H3;3-6,21-22H,1-2,7-16H2;4-7,20H,3,8-15H2,1-2H3;3-6,19H,7-14H2,1-2H3;5-8,17H,4,9-12H2,1-3H3.

What are the key properties of [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone?

[1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone has a molecular weight of 2040.98 g/mol, XLogP of 12.62, 27 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,4-diazepan-1-yl)cyclohexyl]-[4-(1,4-diazepan-1-yl)phenyl]methanone;2-(1,4-diazepan-1-yl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one;1-[4-(1,4-diazepan-1-yl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-ethyl-2-piperazin-1-yl-1-(4-piperazin-1-ylphenyl)pent-4-en-1-one;2-methyl-1-(4-piperazin-1-ylphenyl)-2-thiomorpholin-4-ylpropan-1-one;(1-piperazin-1-ylcyclopentyl)-(4-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 158349123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).