N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide
C85H86F6N20O14S5 — CID 158853350
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNc2nc3ccccc3s2)on1.Cc1cc(CSc2nc(C)cc(C)c2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.Cc1cc(CSc2ncccc2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.Cc1cc(CSc2ncncc2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1
InChIInChI=1S/C23H25F2N5O4S.C21H21F2N5O4S.C21H20N4O2S2.C20H20F2N6O4S/c1-13-9-14(2)28-22(35-12-17-10-15(3)29-34-17)20(13)21(31)27-8-7-26-18-6-5-16(23(4,24)25)11-19(18)30(32)33;1-13-10-15(32-27-13)12-33-20-16(4-3-7-26-20)19(29)25-9-8-24-17-6-5-14(21(2,22)23)11-18(17)28(30)31;1-14-12-15(27-25-14)13-28-18-8-4-2-6-16(18)20(26)22-10-11-23-21-24-17-7-3-5-9-19(17)29-21;1-12-7-14(32-27-12)10-33-19-15(9-23-11-26-19)18(29)25-6-5-24-16-4-3-13(20(2,21)22)8-17(16)28(30)31/h5-6,9-11,26H,7-8,12H2,1-4H3,(H,27,31);3-7,10-11,24H,8-9,12H2,1-2H3,(H,25,29);2-9,12H,10-11,13H2,1H3,(H,22,26)(H,23,24);3-4,7-9,11,24H,5-6,10H2,1-2H3,(H,25,29)
InChIKeyIZSVCTKSVXVREX-UHFFFAOYSA-N
MW1886.07 g/mol
LogP18.34
Rot. Bonds38
About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide (PubChem CID 158853350) has the molecular formula C85H86F6N20O14S5 and a molecular weight of 1886.07 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide |
|---|---|
| PubChem CID | 158853350 |
| Molecular Formula | C85H86F6N20O14S5 |
| Molecular Weight | 1886.07 g/mol |
| Exact Mass | 1884.51 |
| IUPAC Name | N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide |
| SMILES | Cc1cc(CSc2ccccc2C(=O)NCCNc2nc3ccccc3s2)on1.Cc1cc(CSc2nc(C)cc(C)c2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.Cc1cc(CSc2ncccc2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.Cc1cc(CSc2ncncc2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1 |
| InChI | InChI=1S/C23H25F2N5O4S.C21H21F2N5O4S.C21H20N4O2S2.C20H20F2N6O4S/c1-13-9-14(2)28-22(35-12-17-10-15(3)29-34-17)20(13)21(31)27-8-7-26-18-6-5-16(23(4,24)25)11-19(18)30(32)33;1-13-10-15(32-27-13)12-33-20-16(4-3-7-26-20)19(29)25-9-8-24-17-6-5-14(21(2,22)23)11-18(17)28(30)31;1-14-12-15(27-25-14)13-28-18-8-4-2-6-16(18)20(26)22-10-11-23-21-24-17-7-3-5-9-19(17)29-21;1-12-7-14(32-27-12)10-33-19-15(9-23-11-26-19)18(29)25-6-5-24-16-4-3-13(20(2,21)22)8-17(16)28(30)31/h5-6,9-11,26H,7-8,12H2,1-4H3,(H,27,31);3-7,10-11,24H,8-9,12H2,1-2H3,(H,25,29);2-9,12H,10-11,13H2,1H3,(H,22,26)(H,23,24);3-4,7-9,11,24H,5-6,10H2,1-2H3,(H,25,29) |
| InChIKey | IZSVCTKSVXVREX-UHFFFAOYSA-N |
| XLogP | 18.34 |
| TPSA | 462.51 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1886.07 |
| LogP ≤ 5 | 18.34 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide (CID 158853350) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide is Cc1cc(CSc2ccccc2C(=O)NCCNc2nc3ccccc3s2)on1.Cc1cc(CSc2nc(C)cc(C)c2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.Cc1cc(CSc2ncccc2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.Cc1cc(CSc2ncncc2C(=O)NCCNc2ccc(C(C)(F)F)cc2[N+](=O)[O-])on1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide?
The InChIKey is IZSVCTKSVXVREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4S.C21H21F2N5O4S.C21H20N4O2S2.C20H20F2N6O4S/c1-13-9-14(2)28-22(35-12-17-10-15(3)29-34-17)20(13)21(31)27-8-7-26-18-6-5-16(23(4,24)25)11-19(18)30(32)33;1-13-10-15(32-27-13)12-33-20-16(4-3-7-26-20)19(29)25-9-8-24-17-6-5-14(21(2,22)23)11-18(17)28(30)31;1-14-12-15(27-25-14)13-28-18-8-4-2-6-16(18)20(26)22-10-11-23-21-24-17-7-3-5-9-19(17)29-21;1-12-7-14(32-27-12)10-33-19-15(9-23-11-26-19)18(29)25-6-5-24-16-4-3-13(20(2,21)22)8-17(16)28(30)31/h5-6,9-11,26H,7-8,12H2,1-4H3,(H,27,31);3-7,10-11,24H,8-9,12H2,1-2H3,(H,25,29);2-9,12H,10-11,13H2,1H3,(H,22,26)(H,23,24);3-4,7-9,11,24H,5-6,10H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide has a molecular weight of 1886.07 g/mol, XLogP of 18.34, 38 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4,6-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-nitroanilino]ethyl]-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 158853350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158853350 — identifiers, structure, computed properties (public domain)
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