Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide
C104H116Cl5N11O10S5 — CID 158815388
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide
SMILESCCC(=O)C[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)CC1CCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccn1)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/2C21H27ClN2O2S.2C21H21ClN2O2S.C20H20ClN3O2S/c1-2-17(25)9-15(13-23-20(26)10-14-5-3-4-6-14)11-21-24-18-8-7-16(22)12-19(18)27-21;3*1-2-17(25)10-14(13-23-21(26)15-6-4-3-5-7-15)11-20-24-18-9-8-16(22)12-19(18)27-20;1-2-15(25)9-13(12-23-20(26)17-5-3-4-8-22-17)10-19-24-16-7-6-14(21)11-18(16)27-19/h7-8,12,14-15H,2-6,9-11,13H2,1H3,(H,23,26);8-9,12,14-15H,2-7,10-11,13H2,1H3,(H,23,26);2*3-9,12,14H,2,10-11,13H2,1H3,(H,23,26);3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t15-;3*14-;13-/m00000/s1
InChIKeyIVEXMKAIPBLCDR-KONNOQDPSA-N
MW2017.74 g/mol
LogP24.47
Rot. Bonds41
About Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide
Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide (PubChem CID 158815388) has the molecular formula C104H116Cl5N11O10S5 and a molecular weight of 2017.74 g/mol. Its IUPAC name is bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 158815388 |
| Molecular Formula | C104H116Cl5N11O10S5 |
| Molecular Weight | 2017.74 g/mol |
| Exact Mass | 2013.60 |
| IUPAC Name | bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide |
| SMILES | CCC(=O)C[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)CC1CCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccn1)Cc1nc2ccc(Cl)cc2s1 |
| InChI | InChI=1S/2C21H27ClN2O2S.2C21H21ClN2O2S.C20H20ClN3O2S/c1-2-17(25)9-15(13-23-20(26)10-14-5-3-4-6-14)11-21-24-18-8-7-16(22)12-19(18)27-21;3*1-2-17(25)10-14(13-23-21(26)15-6-4-3-5-7-15)11-20-24-18-9-8-16(22)12-19(18)27-20;1-2-15(25)9-13(12-23-20(26)17-5-3-4-8-22-17)10-19-24-16-7-6-14(21)11-18(16)27-19/h7-8,12,14-15H,2-6,9-11,13H2,1H3,(H,23,26);8-9,12,14-15H,2-7,10-11,13H2,1H3,(H,23,26);2*3-9,12,14H,2,10-11,13H2,1H3,(H,23,26);3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t15-;3*14-;13-/m00000/s1 |
| InChIKey | IVEXMKAIPBLCDR-KONNOQDPSA-N |
| XLogP | 24.47 |
| TPSA | 308.19 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2017.74 |
| LogP ≤ 5 | 24.47 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?
The IUPAC name of Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide (CID 158815388) is bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide.
What is the SMILES notation for Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?
The canonical SMILES for Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide is CCC(=O)C[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)CC1CCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccn1)Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?
The InChIKey is IVEXMKAIPBLCDR-KONNOQDPSA-N. The full InChI is InChI=1S/2C21H27ClN2O2S.2C21H21ClN2O2S.C20H20ClN3O2S/c1-2-17(25)9-15(13-23-20(26)10-14-5-3-4-6-14)11-21-24-18-8-7-16(22)12-19(18)27-21;3*1-2-17(25)10-14(13-23-21(26)15-6-4-3-5-7-15)11-20-24-18-9-8-16(22)12-19(18)27-20;1-2-15(25)9-13(12-23-20(26)17-5-3-4-8-22-17)10-19-24-16-7-6-14(21)11-18(16)27-19/h7-8,12,14-15H,2-6,9-11,13H2,1H3,(H,23,26);8-9,12,14-15H,2-7,10-11,13H2,1H3,(H,23,26);2*3-9,12,14H,2,10-11,13H2,1H3,(H,23,26);3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t15-;3*14-;13-/m00000/s1.
What are the key properties of Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?
Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide has a molecular weight of 2017.74 g/mol, XLogP of 24.47, 41 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 158815388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158815388 — identifiers, structure, computed properties (public domain)
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