(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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide

C139H203N13O12S4 — CID 157363344

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide

(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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide (PubChem CID 157363344) has the molecular formula C139H203N13O12S4 and a molecular weight of 2376.50 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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide.

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide
• PubChem CID: 157363344
• Molecular Formula: C139H203N13O12S4
• Molecular Weight: 2376.50 g/mol
• Exact Mass: 2374.46
• 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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide
• SMILES: CCC(=O)CC(Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1.CCCC(=O)CC(Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1.CCc1ccc2nc(CC(CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)CC3CCCCC3)sc2c1.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)CC3CCCCC3)sc2c1
• InChI: InChI=1S/C36H53N3O3S.C35H51N3O3S.C34H50N4O3S.C34H49N3O3S/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;1-3-26-15-18-32-33(23-26)42-34(37-32)25-28(24-30(39)4-2)35(41)36-29(22-27-12-7-5-8-13-27)16-17-31(40)14-11-21-38-19-9-6-10-20-38;1-3-25-14-17-30-31(22-25)42-33(37-30)24-27(23-32(40)35-2)34(41)36-28(21-26-11-6-4-7-12-26)15-16-29(39)13-10-20-38-18-8-5-9-19-38;1-3-26-14-17-31-32(23-26)41-33(36-31)24-28(21-25(2)38)34(40)35-29(22-27-11-6-4-7-12-27)15-16-30(39)13-10-20-37-18-8-5-9-19-37/h11,15-16,19,24,28-30H,3-10,12-14,17-18,20-23,25-26H2,1-2H3,(H,37,42);11,14-15,18,23,27-29H,3-10,12-13,16-17,19-22,24-25H2,1-2H3,(H,36,41);10,13-14,17,22,26-28H,3-9,11-12,15-16,18-21,23-24H2,1-2H3,(H,35,40)(H,36,41);10,13-14,17,23,27-29H,3-9,11-12,15-16,18-22,24H2,1-2H3,(H,35,40)/b15-11+;14-11+;2*13-10+/t29?,30-;28?,29-;27-,28+;28?,29-/m1101/s1
• InChIKey: BIWWTQOOEQWNLF-KVWUBZPBSA-N
• XLogP: 27.70
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 63
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2376.50
LogP ≤ 5	27.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide?

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide (CID 157363344) 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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide.

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide?

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide is CCC(=O)CC(Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1.CCCC(=O)CC(Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)CC1CCCCC1.CCc1ccc2nc(CC(CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)CC3CCCCC3)sc2c1.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)CC3CCCCC3)sc2c1.

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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide?

The InChIKey is BIWWTQOOEQWNLF-KVWUBZPBSA-N. The full InChI is InChI=1S/C36H53N3O3S.C35H51N3O3S.C34H50N4O3S.C34H49N3O3S/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;1-3-26-15-18-32-33(23-26)42-34(37-32)25-28(24-30(39)4-2)35(41)36-29(22-27-12-7-5-8-13-27)16-17-31(40)14-11-21-38-19-9-6-10-20-38;1-3-25-14-17-30-31(22-25)42-33(37-30)24-27(23-32(40)35-2)34(41)36-28(21-26-11-6-4-7-12-26)15-16-29(39)13-10-20-38-18-8-5-9-19-38;1-3-26-14-17-31-32(23-26)41-33(36-31)24-28(21-25(2)38)34(40)35-29(22-27-11-6-4-7-12-27)15-16-30(39)13-10-20-37-18-8-5-9-19-37/h11,15-16,19,24,28-30H,3-10,12-14,17-18,20-23,25-26H2,1-2H3,(H,37,42);11,14-15,18,23,27-29H,3-10,12-13,16-17,19-22,24-25H2,1-2H3,(H,36,41);10,13-14,17,22,26-28H,3-9,11-12,15-16,18-21,23-24H2,1-2H3,(H,35,40)(H,36,41);10,13-14,17,23,27-29H,3-9,11-12,15-16,18-22,24H2,1-2H3,(H,35,40)/b15-11+;14-11+;2*13-10+/t29?,30-;28?,29-;27-,28+;28?,29-/m1101/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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide?

(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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide has a molecular weight of 2376.50 g/mol, XLogP of 27.70, 63 rotatable bonds, 5 hydrogen bond donors, and 24 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]-N'-methylbutanediamide;(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-oxohexanamide;(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-oxopentanamide is sourced from PubChem (CID 157363344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).