1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane

C59H84N8O4S2 — CID 160847666

About 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane

1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane (PubChem CID 160847666) has the molecular formula C59H84N8O4S2 and a molecular weight of 1033.51 g/mol. Its IUPAC name is 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane.

Molecular Properties

• Compound Name: 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane
• PubChem CID: 160847666
• Molecular Formula: C59H84N8O4S2
• Molecular Weight: 1033.51 g/mol
• Exact Mass: 1032.61
• IUPAC Name: 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane
• SMILES: C.CCCN(CCC)CC1CCCCC1CN1C(=O)C2C3CCC(C3)C2C1=O.Nc1nsc2ccccc12.O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C28H36N4O2S.C23H38N2O2.C7H6N2S.CH4/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;1-3-11-24(12-4-2)14-18-7-5-6-8-19(18)15-25-22(26)20-16-9-10-17(13-16)21(20)23(25)27;8-7-5-3-1-2-4-6(5)10-9-7;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;16-21H,3-15H2,1-2H3;1-4H,(H2,8,9);1H4
• InChIKey: SIVURCBOHBAJMG-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 136.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.51
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane?

The IUPAC name of 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane (CID 160847666) is 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane.

What is the SMILES notation for 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane?

The canonical SMILES for 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane is C.CCCN(CCC)CC1CCCCC1CN1C(=O)C2C3CCC(C3)C2C1=O.Nc1nsc2ccccc12.O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1.

What is the InChIKey of 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane?

The InChIKey is SIVURCBOHBAJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2S.C23H38N2O2.C7H6N2S.CH4/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;1-3-11-24(12-4-2)14-18-7-5-6-8-19(18)15-25-22(26)20-16-9-10-17(13-16)21(20)23(25)27;8-7-5-3-1-2-4-6(5)10-9-7;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;16-21H,3-15H2,1-2H3;1-4H,(H2,8,9);1H4.

What are the key properties of 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane?

1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane has a molecular weight of 1033.51 g/mol, XLogP of 10.72, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-benzothiazol-3-amine;4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-[[2-[(dipropylamino)methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;methane is sourced from PubChem (CID 160847666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).