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

C33H46ClN3O3S — CID 161487875

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide (PubChem CID 161487875) has the molecular formula C33H46ClN3O3S and a molecular weight of 600.27 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide
• PubChem CID: 161487875
• Molecular Formula: C33H46ClN3O3S
• Molecular Weight: 600.27 g/mol
• Exact Mass: 599.29
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide
• SMILES: CCC(=O)CC(Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C33H46ClN3O3S/c1-2-28(38)21-25(22-32-36-30-16-13-26(34)23-31(30)41-32)33(40)35-27(20-24-10-5-3-6-11-24)14-15-29(39)12-9-19-37-17-7-4-8-18-37/h9,12-13,16,23-25,27H,2-8,10-11,14-15,17-22H2,1H3,(H,35,40)/b12-9+/t25?,27-/m1/s1
• InChIKey: HFRPMHRTNFAPFO-MKORCZJESA-N
• XLogP: 7.32
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.27
LogP ≤ 5	7.32
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)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide (CID 161487875) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide.

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

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

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

The InChIKey is HFRPMHRTNFAPFO-MKORCZJESA-N. The full InChI is InChI=1S/C33H46ClN3O3S/c1-2-28(38)21-25(22-32-36-30-16-13-26(34)23-31(30)41-32)33(40)35-27(20-24-10-5-3-6-11-24)14-15-29(39)12-9-19-37-17-7-4-8-18-37/h9,12-13,16,23-25,27H,2-8,10-11,14-15,17-22H2,1H3,(H,35,40)/b12-9+/t25?,27-/m1/s1.

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide has a molecular weight of 600.27 g/mol, XLogP of 7.32, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide is sourced from PubChem (CID 161487875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).