(2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

C36H54N4O3S — CID 149332762

About (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide

(2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (PubChem CID 149332762) has the molecular formula C36H54N4O3S and a molecular weight of 622.92 g/mol. Its IUPAC name is (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• PubChem CID: 149332762
• Molecular Formula: C36H54N4O3S
• Molecular Weight: 622.92 g/mol
• Exact Mass: 622.39
• IUPAC Name: (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
• SMILES: CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C(C)=C/CN1CCN(C)CC1)C1CCCCC1
• InChI: InChI=1S/C36H54N4O3S/c1-6-30(41)22-29(24-35-37-32-13-12-28(25(2)3)23-34(32)44-35)36(43)38-31(27-10-8-7-9-11-27)14-15-33(42)26(4)16-17-40-20-18-39(5)19-21-40/h12-13,16,23,25,27,29,31H,6-11,14-15,17-22,24H2,1-5H3,(H,38,43)/b26-16+/t29-,31+/m0/s1
• InChIKey: YCQHEPRORSFLEZ-FADPIKSGSA-N
• XLogP: 6.56
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The IUPAC name of (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide (CID 149332762) is (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide.

What is the SMILES notation for (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The canonical SMILES for (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C(C)=C/CN1CCN(C)CC1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

The InChIKey is YCQHEPRORSFLEZ-FADPIKSGSA-N. The full InChI is InChI=1S/C36H54N4O3S/c1-6-30(41)22-29(24-35-37-32-13-12-28(25(2)3)23-34(32)44-35)36(43)38-31(27-10-8-7-9-11-27)14-15-33(42)26(4)16-17-40-20-18-39(5)19-21-40/h12-13,16,23,25,27,29,31H,6-11,14-15,17-22,24H2,1-5H3,(H,38,43)/b26-16+/t29-,31+/m0/s1.

What are the key properties of (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide?

(2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide has a molecular weight of 622.92 g/mol, XLogP of 6.56, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,1R)-1-cyclohexyl-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide is sourced from PubChem (CID 149332762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).