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

C29H38N4O4S — CID 123168844

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

(1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 123168844) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

• Compound Name: (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
• PubChem CID: 123168844
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
• SMILES: OCC1(O)C[C@@H]2C[C@H]1c1c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4ccccc34)CC2)c1O
• 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/h3-4,7-8,18-20,22,34-37H,1-2,5-6,9-17H2/t18-,19-,20-,22-,29?/m0/s1
• InChIKey: OMSXUGANJZFBFS-XDQLNTFUSA-N
• XLogP: 3.84
• TPSA: 105.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 123168844) is (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

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

The canonical SMILES for (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is OCC1(O)C[C@@H]2C[C@H]1c1c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4ccccc34)CC2)c1O.

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

The InChIKey is OMSXUGANJZFBFS-XDQLNTFUSA-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/h3-4,7-8,18-20,22,34-37H,1-2,5-6,9-17H2/t18-,19-,20-,22-,29?/m0/s1.

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

(1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 538.71 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(hydroxymethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 123168844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).