(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-oxoheptanamide

C34H48ClN3O3S — CID 161487876

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-oxoheptanamide

(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-oxoheptanamide (PubChem CID 161487876) has the molecular formula C34H48ClN3O3S and a molecular weight of 614.30 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-oxoheptanamide.

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-oxoheptanamide
• PubChem CID: 161487876
• Molecular Formula: C34H48ClN3O3S
• Molecular Weight: 614.30 g/mol
• Exact Mass: 613.31
• 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-oxoheptanamide
• SMILES: CCCC(=O)CC(Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C34H48ClN3O3S/c1-2-10-30(40)22-26(23-33-37-31-17-14-27(35)24-32(31)42-33)34(41)36-28(21-25-11-5-3-6-12-25)15-16-29(39)13-9-20-38-18-7-4-8-19-38/h9,13-14,17,24-26,28H,2-8,10-12,15-16,18-23H2,1H3,(H,36,41)/b13-9+/t26?,28-/m1/s1
• InChIKey: UVCKQCQEXILXHP-JDSNEKDPSA-N
• XLogP: 7.71
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.30
LogP ≤ 5	7.71
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-oxoheptanamide?

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-oxoheptanamide (CID 161487876) 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-oxoheptanamide.

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-oxoheptanamide?

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-oxoheptanamide is CCCC(=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-oxoheptanamide?

The InChIKey is UVCKQCQEXILXHP-JDSNEKDPSA-N. The full InChI is InChI=1S/C34H48ClN3O3S/c1-2-10-30(40)22-26(23-33-37-31-17-14-27(35)24-32(31)42-33)34(41)36-28(21-25-11-5-3-6-12-25)15-16-29(39)13-9-20-38-18-7-4-8-19-38/h9,13-14,17,24-26,28H,2-8,10-12,15-16,18-23H2,1H3,(H,36,41)/b13-9+/t26?,28-/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-oxoheptanamide?

(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-oxoheptanamide has a molecular weight of 614.30 g/mol, XLogP of 7.71, 16 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-oxoheptanamide is sourced from PubChem (CID 161487876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).