N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide
C94H113N13O13S7 — CID 158417948
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide
SMILESCCCCCC(NC(=O)C1CCCO1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)C1CCOCC1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)c1nccs1)C(=O)c1nc2ccccc2s1.NCCCCC(NC(=O)c1cncs1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/2C20H26N2O3S.C19H24N2O3S.C18H19N3O2S2.C17H18N4O2S2/c1-2-3-4-10-16(21-19(24)14-8-7-12-25-13-14)18(23)20-22-15-9-5-6-11-17(15)26-20;1-2-3-4-8-16(21-19(24)14-10-12-25-13-11-14)18(23)20-22-15-7-5-6-9-17(15)26-20;1-2-3-4-9-14(20-18(23)15-10-7-12-24-15)17(22)19-21-13-8-5-6-11-16(13)25-19;1-2-3-4-8-13(20-16(23)18-19-10-11-24-18)15(22)17-21-12-7-5-6-9-14(12)25-17;18-8-4-3-6-12(20-16(23)14-9-19-10-24-14)15(22)17-21-11-5-1-2-7-13(11)25-17/h5-6,9,11,14,16H,2-4,7-8,10,12-13H2,1H3,(H,21,24);5-7,9,14,16H,2-4,8,10-13H2,1H3,(H,21,24);5-6,8,11,14-15H,2-4,7,9-10,12H2,1H3,(H,20,23);5-7,9-11,13H,2-4,8H2,1H3,(H,20,23);1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)
InChIKeyHADBZAPVNMKAHL-UHFFFAOYSA-N
MW1857.48 g/mol
LogP18.84
Rot. Bonds40
About N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 158417948) has the molecular formula C94H113N13O13S7 and a molecular weight of 1857.48 g/mol. Its IUPAC name is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide |
|---|---|
| PubChem CID | 158417948 |
| Molecular Formula | C94H113N13O13S7 |
| Molecular Weight | 1857.48 g/mol |
| Exact Mass | 1855.66 |
| IUPAC Name | N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide |
| SMILES | CCCCCC(NC(=O)C1CCCO1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)C1CCOCC1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)c1nccs1)C(=O)c1nc2ccccc2s1.NCCCCC(NC(=O)c1cncs1)C(=O)c1nc2ccccc2s1 |
| InChI | InChI=1S/2C20H26N2O3S.C19H24N2O3S.C18H19N3O2S2.C17H18N4O2S2/c1-2-3-4-10-16(21-19(24)14-8-7-12-25-13-14)18(23)20-22-15-9-5-6-11-17(15)26-20;1-2-3-4-8-16(21-19(24)14-10-12-25-13-11-14)18(23)20-22-15-7-5-6-9-17(15)26-20;1-2-3-4-9-14(20-18(23)15-10-7-12-24-15)17(22)19-21-13-8-5-6-11-16(13)25-19;1-2-3-4-8-13(20-16(23)18-19-10-11-24-18)15(22)17-21-12-7-5-6-9-14(12)25-17;18-8-4-3-6-12(20-16(23)14-9-19-10-24-14)15(22)17-21-11-5-1-2-7-13(11)25-17/h5-6,9,11,14,16H,2-4,7-8,10,12-13H2,1H3,(H,21,24);5-7,9,14,16H,2-4,8,10-13H2,1H3,(H,21,24);5-6,8,11,14-15H,2-4,7,9-10,12H2,1H3,(H,20,23);5-7,9-11,13H,2-4,8H2,1H3,(H,20,23);1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23) |
| InChIKey | HADBZAPVNMKAHL-UHFFFAOYSA-N |
| XLogP | 18.84 |
| TPSA | 374.79 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1857.48 |
| LogP ≤ 5 | 18.84 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide (CID 158417948) is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide is CCCCCC(NC(=O)C1CCCO1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)C1CCOCC1)C(=O)c1nc2ccccc2s1.CCCCCC(NC(=O)c1nccs1)C(=O)c1nc2ccccc2s1.NCCCCC(NC(=O)c1cncs1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is HADBZAPVNMKAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H26N2O3S.C19H24N2O3S.C18H19N3O2S2.C17H18N4O2S2/c1-2-3-4-10-16(21-19(24)14-8-7-12-25-13-14)18(23)20-22-15-9-5-6-11-17(15)26-20;1-2-3-4-8-16(21-19(24)14-10-12-25-13-11-14)18(23)20-22-15-7-5-6-9-17(15)26-20;1-2-3-4-9-14(20-18(23)15-10-7-12-24-15)17(22)19-21-13-8-5-6-11-16(13)25-19;1-2-3-4-8-13(20-16(23)18-19-10-11-24-18)15(22)17-21-12-7-5-6-9-14(12)25-17;18-8-4-3-6-12(20-16(23)14-9-19-10-24-14)15(22)17-21-11-5-1-2-7-13(11)25-17/h5-6,9,11,14,16H,2-4,7-8,10,12-13H2,1H3,(H,21,24);5-7,9,14,16H,2-4,8,10-13H2,1H3,(H,21,24);5-6,8,11,14-15H,2-4,7,9-10,12H2,1H3,(H,20,23);5-7,9-11,13H,2-4,8H2,1H3,(H,20,23);1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23).
What are the key properties of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide?
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 1857.48 g/mol, XLogP of 18.84, 40 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxane-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]oxolane-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158417948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158417948 — identifiers, structure, computed properties (public domain)
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