(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide

C139H183N17O12S4 — CID 158179611

About (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide (PubChem CID 158179611) has the molecular formula C139H183N17O12S4 and a molecular weight of 2412.37 g/mol. Its IUPAC name is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
• PubChem CID: 158179611
• Molecular Formula: C139H183N17O12S4
• Molecular Weight: 2412.37 g/mol
• Exact Mass: 2410.31
• IUPAC Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
• SMILES: C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)C(CC(C)=O)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C36H48N4O3S.C35H46N4O3S.C34H45N5O3S.C34H44N4O3S/c1-5-10-31(41)23-29(24-35-38-32-15-13-27(6-2)22-34(32)44-35)36(43)37-30(21-28-11-8-7-9-12-28)14-16-33(42)26(3)25-40-19-17-39(4)18-20-40;1-5-26-12-14-31-33(21-26)43-34(37-31)23-28(22-30(40)6-2)35(42)36-29(20-27-10-8-7-9-11-27)13-15-32(41)25(3)24-39-18-16-38(4)17-19-39;1-5-25-11-13-29-31(20-25)43-33(37-29)22-27(21-32(41)35-3)34(42)36-28(19-26-9-7-6-8-10-26)12-14-30(40)24(2)23-39-17-15-38(4)16-18-39;1-5-26-11-13-30-32(21-26)42-33(36-30)22-28(19-25(3)39)34(41)35-29(20-27-9-7-6-8-10-27)12-14-31(40)24(2)23-38-17-15-37(4)16-18-38/h7-9,11-13,15,22,29-30H,3,5-6,10,14,16-21,23-25H2,1-2,4H3,(H,37,43);7-12,14,21,28-29H,3,5-6,13,15-20,22-24H2,1-2,4H3,(H,36,42);6-11,13,20,27-28H,2,5,12,14-19,21-23H2,1,3-4H3,(H,35,41)(H,36,42);6-11,13,21,28-29H,2,5,12,14-20,22-23H2,1,3-4H3,(H,35,41)/t29?,30-;28?,29-;27-,28+;28?,29-/m1101/s1
• InChIKey: FYKNZFQBAZBOKV-DAMFPFTNSA-N
• XLogP: 19.83
• TPSA: 342.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2412.37
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide (CID 158179611) is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide.

What is the SMILES notation for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?

The canonical SMILES for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide is C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)C(CC(C)=O)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.

What is the InChIKey of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?

The InChIKey is FYKNZFQBAZBOKV-DAMFPFTNSA-N. The full InChI is InChI=1S/C36H48N4O3S.C35H46N4O3S.C34H45N5O3S.C34H44N4O3S/c1-5-10-31(41)23-29(24-35-38-32-15-13-27(6-2)22-34(32)44-35)36(43)37-30(21-28-11-8-7-9-12-28)14-16-33(42)26(3)25-40-19-17-39(4)18-20-40;1-5-26-12-14-31-33(21-26)43-34(37-31)23-28(22-30(40)6-2)35(42)36-29(20-27-10-8-7-9-11-27)13-15-32(41)25(3)24-39-18-16-38(4)17-19-39;1-5-25-11-13-29-31(20-25)43-33(37-29)22-27(21-32(41)35-3)34(42)36-28(19-26-9-7-6-8-10-26)12-14-30(40)24(2)23-39-17-15-38(4)16-18-39;1-5-26-11-13-30-32(21-26)42-33(36-30)22-28(19-25(3)39)34(41)35-29(20-27-9-7-6-8-10-27)12-14-31(40)24(2)23-38-17-15-37(4)16-18-38/h7-9,11-13,15,22,29-30H,3,5-6,10,14,16-21,23-25H2,1-2,4H3,(H,37,43);7-12,14,21,28-29H,3,5-6,13,15-20,22-24H2,1-2,4H3,(H,36,42);6-11,13,20,27-28H,2,5,12,14-19,21-23H2,1,3-4H3,(H,35,41)(H,36,42);6-11,13,21,28-29H,2,5,12,14-20,22-23H2,1,3-4H3,(H,35,41)/t29?,30-;28?,29-;27-,28+;28?,29-/m1101/s1.

What are the key properties of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide has a molecular weight of 2412.37 g/mol, XLogP of 19.83, 63 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]butanediamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide is sourced from PubChem (CID 158179611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).