3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide

C28H32ClFN4OS — CID 123615806

About 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide

3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide (PubChem CID 123615806) has the molecular formula C28H32ClFN4OS and a molecular weight of 527.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
• PubChem CID: 123615806
• Molecular Formula: C28H32ClFN4OS
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.20
• IUPAC Name: 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc(Cl)c1)NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1
• InChI: InChI=1S/C28H32ClFN4OS/c29-23-7-3-4-20(16-23)8-11-27(35)31-18-21-5-1-2-6-22(21)19-33-12-14-34(15-13-33)28-25-10-9-24(30)17-26(25)36-32-28/h3-4,7-11,16-17,21-22H,1-2,5-6,12-15,18-19H2,(H,31,35)/t21-,22-/m0/s1
• InChIKey: LQNXYTYJBMBMJH-VXKWHMMOSA-N
• XLogP: 5.85
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide (CID 123615806) is 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide is O=C(C=Cc1cccc(Cl)c1)NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3cc(F)ccc23)CC1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

The InChIKey is LQNXYTYJBMBMJH-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H32ClFN4OS/c29-23-7-3-4-20(16-23)8-11-27(35)31-18-21-5-1-2-6-22(21)19-33-12-14-34(15-13-33)28-25-10-9-24(30)17-26(25)36-32-28/h3-4,7-11,16-17,21-22H,1-2,5-6,12-15,18-19H2,(H,31,35)/t21-,22-/m0/s1.

What are the key properties of 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide?

3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide has a molecular weight of 527.11 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 123615806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).