3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C30H39F3N4O2S — CID 145490102

About 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 145490102) has the molecular formula C30H39F3N4O2S and a molecular weight of 576.73 g/mol. Its IUPAC name is 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 145490102
• Molecular Formula: C30H39F3N4O2S
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.27
• IUPAC Name: 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: CC1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.CN1C(=O)C2[C@@H]3CC(C(F)(F)F)[C@@H](C3)[C@H]2C1=O
• InChI: InChI=1S/C19H27N3S.C11H12F3NO2/c1-15-6-2-3-7-16(15)14-21-10-12-22(13-11-21)19-17-8-4-5-9-18(17)23-20-19;1-15-9(16)7-4-2-5(8(7)10(15)17)6(3-4)11(12,13)14/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3;4-8H,2-3H2,1H3/t15?,16-;4-,5+,6?,7?,8+/m00/s1
• InChIKey: ZBQYEZZZJBVEMX-QODTVLNYSA-N
• XLogP: 5.68
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 145490102) is 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.CN1C(=O)C2[C@@H]3CC(C(F)(F)F)[C@@H](C3)[C@H]2C1=O.

What is the InChIKey of 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is ZBQYEZZZJBVEMX-QODTVLNYSA-N. The full InChI is InChI=1S/C19H27N3S.C11H12F3NO2/c1-15-6-2-3-7-16(15)14-21-10-12-22(13-11-21)19-17-8-4-5-9-18(17)23-20-19;1-15-9(16)7-4-2-5(8(7)10(15)17)6(3-4)11(12,13)14/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3;4-8H,2-3H2,1H3/t15?,16-;4-,5+,6?,7?,8+/m00/s1.

What are the key properties of 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 576.73 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1R)-2-methylcyclohexyl]methyl]piperazin-1-yl]-1,2-benzothiazole;(1S,6R,7S)-4-methyl-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 145490102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).