(1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C28H38N4O3S — CID 144585398

About (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 144585398) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 144585398
• Molecular Formula: C28H38N4O3S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.27
• IUPAC Name: (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: CCN(CCN(O)C[C@@H]1CCCCC1CN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2C1)c1nsc2ccccc12
• InChI: InChI=1S/C28H38N4O3S/c1-2-30(26-22-9-5-6-10-23(22)36-29-26)13-14-31(35)16-20-7-3-4-8-21(20)17-32-27(33)24-18-11-12-19(15-18)25(24)28(32)34/h5-6,9-10,18-21,24-25,35H,2-4,7-8,11-17H2,1H3/t18-,19+,20-,21?,24?,25?/m0/s1
• InChIKey: JCFUPCTZQJBEKI-LQDROSRISA-N
• XLogP: 4.65
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 144585398) is (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

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

The canonical SMILES for (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCN(CCN(O)C[C@@H]1CCCCC1CN1C(=O)C2C(C1=O)[C@H]1CC[C@@H]2C1)c1nsc2ccccc12.

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

The InChIKey is JCFUPCTZQJBEKI-LQDROSRISA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-2-30(26-22-9-5-6-10-23(22)36-29-26)13-14-31(35)16-20-7-3-4-8-21(20)17-32-27(33)24-18-11-12-19(15-18)25(24)28(32)34/h5-6,9-10,18-21,24-25,35H,2-4,7-8,11-17H2,1H3/t18-,19+,20-,21?,24?,25?/m0/s1.

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

(1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 510.70 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-4-[[(2R)-2-[[2-[1,2-benzothiazol-3-yl(ethyl)amino]ethyl-hydroxyamino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 144585398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).