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

C30H37FN4O3S — CID 58097948

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

(E)-3-(2,3-dimethoxyphenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide (PubChem CID 58097948) has the molecular formula C30H37FN4O3S and a molecular weight of 552.72 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-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: (E)-3-(2,3-dimethoxyphenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
• PubChem CID: 58097948
• Molecular Formula: C30H37FN4O3S
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.26
• IUPAC Name: (E)-3-(2,3-dimethoxyphenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
• SMILES: COc1cccc(/C=C/C(=O)NC[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4cc(F)ccc34)CC2)c1OC
• InChI: InChI=1S/C30H37FN4O3S/c1-37-26-9-5-8-21(29(26)38-2)10-13-28(36)32-19-22-6-3-4-7-23(22)20-34-14-16-35(17-15-34)30-25-12-11-24(31)18-27(25)39-33-30/h5,8-13,18,22-23H,3-4,6-7,14-17,19-20H2,1-2H3,(H,32,36)/b13-10+/t22-,23-/m0/s1
• InChIKey: IRPAICMPBHYEBR-HNJZPNCXSA-N
• XLogP: 5.21
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.21
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-(2,3-dimethoxyphenyl)-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 (E)-3-(2,3-dimethoxyphenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide (CID 58097948) is (E)-3-(2,3-dimethoxyphenyl)-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 (E)-3-(2,3-dimethoxyphenyl)-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 (E)-3-(2,3-dimethoxyphenyl)-N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NC[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4cc(F)ccc34)CC2)c1OC.

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

The InChIKey is IRPAICMPBHYEBR-HNJZPNCXSA-N. The full InChI is InChI=1S/C30H37FN4O3S/c1-37-26-9-5-8-21(29(26)38-2)10-13-28(36)32-19-22-6-3-4-7-23(22)20-34-14-16-35(17-15-34)30-25-12-11-24(31)18-27(25)39-33-30/h5,8-13,18,22-23H,3-4,6-7,14-17,19-20H2,1-2H3,(H,32,36)/b13-10+/t22-,23-/m0/s1.

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

(E)-3-(2,3-dimethoxyphenyl)-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 552.72 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,3-dimethoxyphenyl)-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 58097948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).