About tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate
tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate (PubChem CID 175372502) has the molecular formula C26H30N4O4S
and a molecular weight of 494.62 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate |
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| PubChem CID | 175372502 |
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| Molecular Formula | C26H30N4O4S |
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| Molecular Weight | 494.62 g/mol |
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| Exact Mass | 494.20 |
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| IUPAC Name | tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate |
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| SMILES | CCN(Oc1cc(C)c2nc(-c3cc(C)cc4nc(COC)cnc34)sc2c1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H30N4O4S/c1-8-30(25(31)33-26(4,5)6)34-18-11-16(3)22-21(12-18)35-24(29-22)19-9-15(2)10-20-23(19)27-13-17(28-20)14-32-7/h9-13H,8,14H2,1-7H3 |
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| InChIKey | YVTYQOHJUITFNI-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 86.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.62 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate (CID 175372502) is tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate is CCN(Oc1cc(C)c2nc(-c3cc(C)cc4nc(COC)cnc34)sc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate?
The InChIKey is YVTYQOHJUITFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-8-30(25(31)33-26(4,5)6)34-18-11-16(3)22-21(12-18)35-24(29-22)19-9-15(2)10-20-23(19)27-13-17(28-20)14-32-7/h9-13H,8,14H2,1-7H3.
What are the key properties of tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate?
tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate has a molecular weight of 494.62 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate is sourced from PubChem (CID 175372502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).