(1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione

C28H34N4O3S — CID 58279949

About (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione

(1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione (PubChem CID 58279949) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
• PubChem CID: 58279949
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
• SMILES: O=C1C[C@H]2C[C@@H]1[C@H]1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(c4nsc5ccccc45)CC3)C(=O)[C@@H]21
• InChI: InChI=1S/C28H34N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21,24-25H,1-2,5-6,9-16H2/t17-,18-,19+,21-,24-,25+/m0/s1
• InChIKey: WFFSGQIENSRBJL-SIGHMOFLSA-N
• XLogP: 3.43
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?

The IUPAC name of (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione (CID 58279949) is (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione.

What is the SMILES notation for (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?

The canonical SMILES for (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione is O=C1C[C@H]2C[C@@H]1[C@H]1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(c4nsc5ccccc45)CC3)C(=O)[C@@H]21.

What is the InChIKey of (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?

The InChIKey is WFFSGQIENSRBJL-SIGHMOFLSA-N. The full InChI is InChI=1S/C28H34N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21,24-25H,1-2,5-6,9-16H2/t17-,18-,19+,21-,24-,25+/m0/s1.

What are the key properties of (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?

(1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione has a molecular weight of 506.67 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione is sourced from PubChem (CID 58279949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).