(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide

C131H187Cl4N17O12S4 — CID 158031180

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide (PubChem CID 158031180) has the molecular formula C131H187Cl4N17O12S4 and a molecular weight of 2462.12 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide
• PubChem CID: 158031180
• Molecular Formula: C131H187Cl4N17O12S4
• Molecular Weight: 2462.12 g/mol
• Exact Mass: 2458.22
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-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(Cl)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)C(CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)C(CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)C(CC(C)=O)Cc1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C34H49ClN4O3S.C33H47ClN4O3S.C32H46ClN5O3S.C32H45ClN4O3S/c1-4-8-29(40)20-26(21-33-37-30-13-11-27(35)22-32(30)43-33)34(42)36-28(19-25-9-6-5-7-10-25)12-14-31(41)24(2)23-39-17-15-38(3)16-18-39;1-4-28(39)19-25(20-32-36-29-12-10-26(34)21-31(29)42-32)33(41)35-27(18-24-8-6-5-7-9-24)11-13-30(40)23(2)22-38-16-14-37(3)15-17-38;1-22(21-38-15-13-37(3)14-16-38)28(39)12-10-26(17-23-7-5-4-6-8-23)35-32(41)24(18-30(40)34-2)19-31-36-27-11-9-25(33)20-29(27)42-31;1-22(21-37-15-13-36(3)14-16-37)29(39)12-10-27(18-24-7-5-4-6-8-24)34-32(40)25(17-23(2)38)19-31-35-28-11-9-26(33)20-30(28)41-31/h11,13,22,25-26,28H,2,4-10,12,14-21,23H2,1,3H3,(H,36,42);10,12,21,24-25,27H,2,4-9,11,13-20,22H2,1,3H3,(H,35,41);9,11,20,23-24,26H,1,4-8,10,12-19,21H2,2-3H3,(H,34,40)(H,35,41);9,11,20,24-25,27H,1,4-8,10,12-19,21H2,2-3H3,(H,34,40)/t26?,28-;25?,27-;24?,26-;25?,27-/m1111/s1
• InChIKey: FHEQXDXJDJXLNH-SFSQVUBGSA-N
• XLogP: 23.11
• TPSA: 342.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 59
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2462.12
LogP ≤ 5	23.11
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-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide (CID 158031180) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide.

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

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-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(Cl)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)C(CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)C(CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCN(C)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)C(CC(C)=O)Cc1nc2ccc(Cl)cc2s1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide?

The InChIKey is FHEQXDXJDJXLNH-SFSQVUBGSA-N. The full InChI is InChI=1S/C34H49ClN4O3S.C33H47ClN4O3S.C32H46ClN5O3S.C32H45ClN4O3S/c1-4-8-29(40)20-26(21-33-37-30-13-11-27(35)22-32(30)43-33)34(42)36-28(19-25-9-6-5-7-10-25)12-14-31(41)24(2)23-39-17-15-38(3)16-18-39;1-4-28(39)19-25(20-32-36-29-12-10-26(34)21-31(29)42-32)33(41)35-27(18-24-8-6-5-7-9-24)11-13-30(40)23(2)22-38-16-14-37(3)15-17-38;1-22(21-38-15-13-37(3)14-16-38)28(39)12-10-26(17-23-7-5-4-6-8-23)35-32(41)24(18-30(40)34-2)19-31-36-27-11-9-25(33)20-29(27)42-31;1-22(21-37-15-13-36(3)14-16-37)29(39)12-10-27(18-24-7-5-4-6-8-24)34-32(40)25(17-23(2)38)19-31-35-28-11-9-26(33)20-30(28)41-31/h11,13,22,25-26,28H,2,4-10,12,14-21,23H2,1,3H3,(H,36,42);10,12,21,24-25,27H,2,4-9,11,13-20,22H2,1,3H3,(H,35,41);9,11,20,23-24,26H,1,4-8,10,12-19,21H2,2-3H3,(H,34,40)(H,35,41);9,11,20,24-25,27H,1,4-8,10,12-19,21H2,2-3H3,(H,34,40)/t26?,28-;25?,27-;24?,26-;25?,27-/m1111/s1.

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide has a molecular weight of 2462.12 g/mol, XLogP of 23.11, 59 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-[(4-methylpiperazin-1-yl)methyl]-5-oxohept-6-en-2-yl]-4-oxopentanamide is sourced from PubChem (CID 158031180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).