(2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide

C36H53N3O3S — CID 157363348

About (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide

(2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide (PubChem CID 157363348) has the molecular formula C36H53N3O3S and a molecular weight of 607.91 g/mol. Its IUPAC name is (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
• PubChem CID: 157363348
• Molecular Formula: C36H53N3O3S
• Molecular Weight: 607.91 g/mol
• Exact Mass: 607.38
• IUPAC Name: (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
• SMILES: CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C36H53N3O3S/c1-3-12-32(41)25-29(26-35-38-33-19-16-27(4-2)24-34(33)43-35)36(42)37-30(23-28-13-7-5-8-14-28)17-18-31(40)15-11-22-39-20-9-6-10-21-39/h11,15-16,19,24,28-30H,3-10,12-14,17-18,20-23,25-26H2,1-2H3,(H,37,42)/b15-11+/t29-,30+/m0/s1
• InChIKey: AGKOMWHQBSQTCY-KVQQFGJTSA-N
• XLogP: 7.62
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.91
LogP ≤ 5	7.62
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 (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

The IUPAC name of (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide (CID 157363348) is (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide.

What is the SMILES notation for (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

The canonical SMILES for (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide is CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1.

What is the InChIKey of (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

The InChIKey is AGKOMWHQBSQTCY-KVQQFGJTSA-N. The full InChI is InChI=1S/C36H53N3O3S/c1-3-12-32(41)25-29(26-35-38-33-19-16-27(4-2)24-34(33)43-35)36(42)37-30(23-28-13-7-5-8-14-28)17-18-31(40)15-11-22-39-20-9-6-10-21-39/h11,15-16,19,24,28-30H,3-10,12-14,17-18,20-23,25-26H2,1-2H3,(H,37,42)/b15-11+/t29-,30+/m0/s1.

What are the key properties of (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide?

(2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide has a molecular weight of 607.91 g/mol, XLogP of 7.62, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide is sourced from PubChem (CID 157363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).