ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide

C31H35FIN5O5S — CID 145443868

About ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide

ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide (PubChem CID 145443868) has the molecular formula C31H35FIN5O5S and a molecular weight of 735.62 g/mol. Its IUPAC name is ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide
• PubChem CID: 145443868
• Molecular Formula: C31H35FIN5O5S
• Molecular Weight: 735.62 g/mol
• Exact Mass: 735.14
• IUPAC Name: ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide
• SMILES: CC.COc1cnc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5ccc(CC(C)(C)O)nc5)cc4s3)cc(C)cc2n1.I
• InChI: InChI=1S/C29H28FN5O5S.C2H6.HI/c1-16-9-19(26-22(10-16)34-25(38-4)15-32-26)27-35-21-11-20(30)23(12-24(21)41-27)39-7-8-40-28(36)33-18-6-5-17(31-14-18)13-29(2,3)37;1-2;/h5-6,9-12,14-15,37H,7-8,13H2,1-4H3,(H,33,36);1-2H3;1H
• InChIKey: UYESZNWQVQNWMF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.62
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide?

The IUPAC name of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide (CID 145443868) is ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide.

What is the SMILES notation for ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide?

The canonical SMILES for ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide is CC.COc1cnc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5ccc(CC(C)(C)O)nc5)cc4s3)cc(C)cc2n1.I.

What is the InChIKey of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide?

The InChIKey is UYESZNWQVQNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5S.C2H6.HI/c1-16-9-19(26-22(10-16)34-25(38-4)15-32-26)27-35-21-11-20(30)23(12-24(21)41-27)39-7-8-40-28(36)33-18-6-5-17(31-14-18)13-29(2,3)37;1-2;/h5-6,9-12,14-15,37H,7-8,13H2,1-4H3,(H,33,36);1-2H3;1H.

What are the key properties of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide?

ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide has a molecular weight of 735.62 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide is sourced from PubChem (CID 145443868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).