[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate

C28H24FN5O5S — CID 134182541

IUPAC[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C28H24FN5O5S/c1-14-8-16(26-19(9-14)33-25(37-3)13-31-26)27-34-18-10-17(29)22(11-23(18)40-27)38-20-5-6-21(20)39-28(35)32-15-4-7-24(36-2)30-12-15/h4,7-13,20-21H,5-6H2,1-3H3,(H,32,35)/t20-,21+/m0/s1
InChIKeyZZCGQZKFPUOQPG-LEWJYISDSA-N
MW561.60 g/mol
LogP5.92
Rot. Bonds7

About [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 134182541) has the molecular formula C28H24FN5O5S and a molecular weight of 561.60 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate
PubChem CID134182541
Molecular FormulaC28H24FN5O5S
Molecular Weight561.60 g/mol
Exact Mass561.15
IUPAC Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C28H24FN5O5S/c1-14-8-16(26-19(9-14)33-25(37-3)13-31-26)27-34-18-10-17(29)22(11-23(18)40-27)38-20-5-6-21(20)39-28(35)32-15-4-7-24(36-2)30-12-15/h4,7-13,20-21H,5-6H2,1-3H3,(H,32,35)/t20-,21+/m0/s1
InChIKeyZZCGQZKFPUOQPG-LEWJYISDSA-N
XLogP5.92
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate?
The IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate (CID 134182541) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate is COc1ccc(NC(=O)O[C@@H]2CC[C@@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1.
What is the InChIKey of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate?
The InChIKey is ZZCGQZKFPUOQPG-LEWJYISDSA-N. The full InChI is InChI=1S/C28H24FN5O5S/c1-14-8-16(26-19(9-14)33-25(37-3)13-31-26)27-34-18-10-17(29)22(11-23(18)40-27)38-20-5-6-21(20)39-28(35)32-15-4-7-24(36-2)30-12-15/h4,7-13,20-21H,5-6H2,1-3H3,(H,32,35)/t20-,21+/m0/s1.
What are the key properties of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate?
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 561.60 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 134182541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).