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

C29H38N4O4S — CID 58279948

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

(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58279948) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 58279948
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: O=C1[C@@H]2[C@H]3C[C@H]([C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc4ccccc24)CC1)C(O)(CO)C3
• InChI: InChI=1S/C29H38N4O4S/c34-17-29(37)14-20-13-22(29)25-24(20)27(35)33(28(25)36)16-19-6-2-1-5-18(19)15-31-9-11-32(12-10-31)26-21-7-3-4-8-23(21)38-30-26/h3-4,7-8,18-20,22,24-25,34,37H,1-2,5-6,9-17H2/t18-,19-,20-,22+,24+,25-,29?/m0/s1
• InChIKey: LXEBNCUCGOQXIR-IUAWFQRRSA-N
• XLogP: 2.59
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58279948) is (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

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

The canonical SMILES for (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3C[C@H]([C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc4ccccc24)CC1)C(O)(CO)C3.

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

The InChIKey is LXEBNCUCGOQXIR-IUAWFQRRSA-N. The full InChI is InChI=1S/C29H38N4O4S/c34-17-29(37)14-20-13-22(29)25-24(20)27(35)33(28(25)36)16-19-6-2-1-5-18(19)15-31-9-11-32(12-10-31)26-21-7-3-4-8-23(21)38-30-26/h3-4,7-8,18-20,22,24-25,34,37H,1-2,5-6,9-17H2/t18-,19-,20-,22+,24+,25-,29?/m0/s1.

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

(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 538.71 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58279948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).