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

C29H33F3N4O2S — CID 58097920

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

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 58097920) has the molecular formula C29H33F3N4O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 58097920
• Molecular Formula: C29H33F3N4O2S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.23
• IUPAC Name: (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc(OC(F)(F)F)c1)NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C29H33F3N4O2S/c30-29(31,32)38-24-9-5-6-21(18-24)12-13-27(37)33-19-22-7-1-2-8-23(22)20-35-14-16-36(17-15-35)28-25-10-3-4-11-26(25)39-34-28/h3-6,9-13,18,22-23H,1-2,7-8,14-17,19-20H2,(H,33,37)/b13-12+/t22-,23-/m1/s1
• InChIKey: SAHCBHOVXIZTSP-GOHHFNLLSA-N
• XLogP: 5.95
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 58097920) is (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(OC(F)(F)F)c1)NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.

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

The InChIKey is SAHCBHOVXIZTSP-GOHHFNLLSA-N. The full InChI is InChI=1S/C29H33F3N4O2S/c30-29(31,32)38-24-9-5-6-21(18-24)12-13-27(37)33-19-22-7-1-2-8-23(22)20-35-14-16-36(17-15-35)28-25-10-3-4-11-26(25)39-34-28/h3-6,9-13,18,22-23H,1-2,7-8,14-17,19-20H2,(H,33,37)/b13-12+/t22-,23-/m1/s1.

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

(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 558.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 58097920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).