(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

C131H187N13O12S4 — CID 158152021

About (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 158152021) has the molecular formula C131H187N13O12S4 and a molecular weight of 2264.28 g/mol. Its IUPAC name is (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 158152021
• Molecular Formula: C131H187N13O12S4
• Molecular Weight: 2264.28 g/mol
• Exact Mass: 2262.33
• IUPAC Name: (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: CCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)C1CCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)C1CCCC1.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)C3CCCC3)sc2c1.CCc1ccc2nc(C[C@H](CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)C3CCCC3)sc2c1
• InChI: InChI=1S/C34H49N3O3S.C33H47N3O3S.C32H46N4O3S.C32H45N3O3S/c1-3-11-29(39)23-27(24-33-35-31-17-15-25(4-2)22-32(31)41-33)34(40)36-30(26-12-6-7-13-26)18-16-28(38)14-10-21-37-19-8-5-9-20-37;1-3-24-14-16-30-31(21-24)40-32(34-30)23-26(22-27(37)4-2)33(39)35-29(25-11-6-7-12-25)17-15-28(38)13-10-20-36-18-8-5-9-19-36;1-3-23-13-15-28-29(20-23)40-31(34-28)22-25(21-30(38)33-2)32(39)35-27(24-10-5-6-11-24)16-14-26(37)12-9-19-36-17-7-4-8-18-36;1-3-24-13-15-29-30(21-24)39-31(33-29)22-26(20-23(2)36)32(38)34-28(25-10-5-6-11-25)16-14-27(37)12-9-19-35-17-7-4-8-18-35/h10,14-15,17,22,26-27,30H,3-9,11-13,16,18-21,23-24H2,1-2H3,(H,36,40);10,13-14,16,21,25-26,29H,3-9,11-12,15,17-20,22-23H2,1-2H3,(H,35,39);9,12-13,15,20,24-25,27H,3-8,10-11,14,16-19,21-22H2,1-2H3,(H,33,38)(H,35,39);9,12-13,15,21,25-26,28H,3-8,10-11,14,16-20,22H2,1-2H3,(H,34,38)/b14-10+;13-10+;2*12-9+/t27-,30+;26-,29+;25-,27+;26-,28+/m0000/s1
• InChIKey: FVFMXKMLASTTAS-TZSYMGAZSA-N
• XLogP: 24.58
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.28
LogP ≤ 5	24.58
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,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 158152021) is (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The canonical SMILES for (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is CCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)C1CCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)C1CCCC1.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)C3CCCC3)sc2c1.CCc1ccc2nc(C[C@H](CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN3CCCCC3)C3CCCC3)sc2c1.

What is the InChIKey of (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The InChIKey is FVFMXKMLASTTAS-TZSYMGAZSA-N. The full InChI is InChI=1S/C34H49N3O3S.C33H47N3O3S.C32H46N4O3S.C32H45N3O3S/c1-3-11-29(39)23-27(24-33-35-31-17-15-25(4-2)22-32(31)41-33)34(40)36-30(26-12-6-7-13-26)18-16-28(38)14-10-21-37-19-8-5-9-20-37;1-3-24-14-16-30-31(21-24)40-32(34-30)23-26(22-27(37)4-2)33(39)35-29(25-11-6-7-12-25)17-15-28(38)13-10-20-36-18-8-5-9-19-36;1-3-23-13-15-28-29(20-23)40-31(34-28)22-25(21-30(38)33-2)32(39)35-27(24-10-5-6-11-24)16-14-26(37)12-9-19-36-17-7-4-8-18-36;1-3-24-13-15-29-30(21-24)39-31(33-29)22-26(20-23(2)36)32(38)34-28(25-10-5-6-11-25)16-14-27(37)12-9-19-35-17-7-4-8-18-35/h10,14-15,17,22,26-27,30H,3-9,11-13,16,18-21,23-24H2,1-2H3,(H,36,40);10,13-14,16,21,25-26,29H,3-9,11-12,15,17-20,22-23H2,1-2H3,(H,35,39);9,12-13,15,20,24-25,27H,3-8,10-11,14,16-19,21-22H2,1-2H3,(H,33,38)(H,35,39);9,12-13,15,21,25-26,28H,3-8,10-11,14,16-20,22H2,1-2H3,(H,34,38)/b14-10+;13-10+;2*12-9+/t27-,30+;26-,29+;25-,27+;26-,28+/m0000/s1.

What are the key properties of (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 2264.28 g/mol, XLogP of 24.58, 59 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 158152021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).