[(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate

C29H23FN6O6S — CID 134182084

IUPAC[(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2CCOC[C@H]2Oc2cc3sc(-c4cc(C#N)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C29H23FN6O6S/c1-38-25-4-3-16(12-32-25)34-29(37)42-21-5-6-40-14-23(21)41-22-10-24-19(9-18(22)30)36-28(43-24)17-7-15(11-31)8-20-27(17)33-13-26(35-20)39-2/h3-4,7-10,12-13,21,23H,5-6,14H2,1-2H3,(H,34,37)/t21-,23+/m0/s1
InChIKeyNMOKZFKSSXJALQ-JTHBVZDNSA-N
MW602.60 g/mol
LogP5.11
Rot. Bonds7

About [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate

[(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 134182084) has the molecular formula C29H23FN6O6S and a molecular weight of 602.60 g/mol. Its IUPAC name is [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
PubChem CID134182084
Molecular FormulaC29H23FN6O6S
Molecular Weight602.60 g/mol
Exact Mass602.14
IUPAC Name[(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2CCOC[C@H]2Oc2cc3sc(-c4cc(C#N)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C29H23FN6O6S/c1-38-25-4-3-16(12-32-25)34-29(37)42-21-5-6-40-14-23(21)41-22-10-24-19(9-18(22)30)36-28(43-24)17-7-15(11-31)8-20-27(17)33-13-26(35-20)39-2/h3-4,7-10,12-13,21,23H,5-6,14H2,1-2H3,(H,34,37)/t21-,23+/m0/s1
InChIKeyNMOKZFKSSXJALQ-JTHBVZDNSA-N
XLogP5.11
TPSA150.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?
The IUPAC name of [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate (CID 134182084) is [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate is COc1ccc(NC(=O)O[C@H]2CCOC[C@H]2Oc2cc3sc(-c4cc(C#N)cc5nc(OC)cnc45)nc3cc2F)cn1.
What is the InChIKey of [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?
The InChIKey is NMOKZFKSSXJALQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H23FN6O6S/c1-38-25-4-3-16(12-32-25)34-29(37)42-21-5-6-40-14-23(21)41-22-10-24-19(9-18(22)30)36-28(43-24)17-7-15(11-31)8-20-27(17)33-13-26(35-20)39-2/h3-4,7-10,12-13,21,23H,5-6,14H2,1-2H3,(H,34,37)/t21-,23+/m0/s1.
What are the key properties of [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate?
[(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 602.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]oxan-4-yl] N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 134182084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).