[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate

C31H38N6O2S2 — CID 125390269

About [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate

[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate (PubChem CID 125390269) has the molecular formula C31H38N6O2S2 and a molecular weight of 590.82 g/mol. Its IUPAC name is [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
• PubChem CID: 125390269
• Molecular Formula: C31H38N6O2S2
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.25
• IUPAC Name: [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
• SMILES: O=C(OC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)N1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C31H38N6O2S2/c38-31(37-19-17-36(18-20-37)30-26-10-4-6-12-28(26)41-33-30)39-22-24-8-2-1-7-23(24)21-34-13-15-35(16-14-34)29-25-9-3-5-11-27(25)40-32-29/h3-6,9-12,23-24H,1-2,7-8,13-22H2/t23-,24-/m0/s1
• InChIKey: IUCKBDGFLIFCCX-ZEQRLZLVSA-N
• XLogP: 5.79
• TPSA: 65.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate?

The IUPAC name of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate (CID 125390269) is [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate.

What is the SMILES notation for [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate?

The canonical SMILES for [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate is O=C(OC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)N1CCN(c2nsc3ccccc23)CC1.

What is the InChIKey of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate?

The InChIKey is IUCKBDGFLIFCCX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H38N6O2S2/c38-31(37-19-17-36(18-20-37)30-26-10-4-6-12-28(26)41-33-30)39-22-24-8-2-1-7-23(24)21-34-13-15-35(16-14-34)29-25-9-3-5-11-27(25)40-32-29/h3-6,9-12,23-24H,1-2,7-8,13-22H2/t23-,24-/m0/s1.

What are the key properties of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate?

[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate has a molecular weight of 590.82 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 125390269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).