[(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate

C28H23FN6O4S — CID 153434404

IUPAC[(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate
SMILES[C-]#[N+]c1cc(-c2nc3cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc4ccc(C)nc4)cc3s2)c2ncc(OC)nc2c1
InChIInChI=1S/C28H23FN6O4S/c1-14-6-7-17(12-31-14)33-28(36)39-16(3)15(2)38-23-11-24-21(10-20(23)29)35-27(40-24)19-8-18(30-4)9-22-26(19)32-13-25(34-22)37-5/h6-13,15-16H,1-3,5H3,(H,33,36)/t15-,16+/m0/s1
InChIKeyAVDFRAMWQIDREK-JKSUJKDBSA-N
MW558.60 g/mol
LogP6.71
Rot. Bonds7

About [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate

[(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate (PubChem CID 153434404) has the molecular formula C28H23FN6O4S and a molecular weight of 558.60 g/mol. Its IUPAC name is [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate
PubChem CID153434404
Molecular FormulaC28H23FN6O4S
Molecular Weight558.60 g/mol
Exact Mass558.15
IUPAC Name[(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate
SMILES[C-]#[N+]c1cc(-c2nc3cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc4ccc(C)nc4)cc3s2)c2ncc(OC)nc2c1
InChIInChI=1S/C28H23FN6O4S/c1-14-6-7-17(12-31-14)33-28(36)39-16(3)15(2)38-23-11-24-21(10-20(23)29)35-27(40-24)19-8-18(30-4)9-22-26(19)32-13-25(34-22)37-5/h6-13,15-16H,1-3,5H3,(H,33,36)/t15-,16+/m0/s1
InChIKeyAVDFRAMWQIDREK-JKSUJKDBSA-N
XLogP6.71
TPSA112.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate?
The IUPAC name of [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate (CID 153434404) is [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate.
What is the SMILES notation for [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate?
The canonical SMILES for [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate is [C-]#[N+]c1cc(-c2nc3cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc4ccc(C)nc4)cc3s2)c2ncc(OC)nc2c1.
What is the InChIKey of [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate?
The InChIKey is AVDFRAMWQIDREK-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H23FN6O4S/c1-14-6-7-17(12-31-14)33-28(36)39-16(3)15(2)38-23-11-24-21(10-20(23)29)35-27(40-24)19-8-18(30-4)9-22-26(19)32-13-25(34-22)37-5/h6-13,15-16H,1-3,5H3,(H,33,36)/t15-,16+/m0/s1.
What are the key properties of [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate?
[(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 558.60 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[5-fluoro-2-(7-isocyano-2-methoxyquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(6-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 153434404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).