(E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide

C29H34N4O3S — CID 58098027

About (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide (PubChem CID 58098027) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
• PubChem CID: 58098027
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C29H34N4O3S/c34-28(12-10-21-9-11-25-26(17-21)36-20-35-25)30-18-22-5-1-2-6-23(22)19-32-13-15-33(16-14-32)29-24-7-3-4-8-27(24)37-31-29/h3-4,7-12,17,22-23H,1-2,5-6,13-16,18-20H2,(H,30,34)/b12-10+/t22-,23-/m1/s1
• InChIKey: FGCVMSCUGWPLKU-GVMLUBPESA-N
• XLogP: 4.78
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide (CID 58098027) is (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

The InChIKey is FGCVMSCUGWPLKU-GVMLUBPESA-N. The full InChI is InChI=1S/C29H34N4O3S/c34-28(12-10-21-9-11-25-26(17-21)36-20-35-25)30-18-22-5-1-2-6-23(22)19-32-13-15-33(16-14-32)29-24-7-3-4-8-27(24)37-31-29/h3-4,7-12,17,22-23H,1-2,5-6,13-16,18-20H2,(H,30,34)/b12-10+/t22-,23-/m1/s1.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide has a molecular weight of 518.68 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 58098027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).