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

C29H26FN5O5S — CID 134182074

IUPAC[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2CCC[C@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C29H26FN5O5S/c1-15-9-17(27-20(10-15)34-26(38-3)14-32-27)28-35-19-11-18(30)23(12-24(19)41-28)39-21-5-4-6-22(21)40-29(36)33-16-7-8-25(37-2)31-13-16/h7-14,21-22H,4-6H2,1-3H3,(H,33,36)/t21-,22+/m1/s1
InChIKeyOLPXOLLDGWELGN-YADHBBJMSA-N
MW575.62 g/mol
LogP6.31
Rot. Bonds7

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

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate (PubChem CID 134182074) has the molecular formula C29H26FN5O5S and a molecular weight of 575.62 g/mol. Its IUPAC name is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate
PubChem CID134182074
Molecular FormulaC29H26FN5O5S
Molecular Weight575.62 g/mol
Exact Mass575.16
IUPAC Name[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@H]2CCC[C@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C29H26FN5O5S/c1-15-9-17(27-20(10-15)34-26(38-3)14-32-27)28-35-19-11-18(30)23(12-24(19)41-28)39-21-5-4-6-22(21)40-29(36)33-16-7-8-25(37-2)31-13-16/h7-14,21-22H,4-6H2,1-3H3,(H,33,36)/t21-,22+/m1/s1
InChIKeyOLPXOLLDGWELGN-YADHBBJMSA-N
XLogP6.31
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate?
The IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate (CID 134182074) is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate is COc1ccc(NC(=O)O[C@H]2CCC[C@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1.
What is the InChIKey of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate?
The InChIKey is OLPXOLLDGWELGN-YADHBBJMSA-N. The full InChI is InChI=1S/C29H26FN5O5S/c1-15-9-17(27-20(10-15)34-26(38-3)14-32-27)28-35-19-11-18(30)23(12-24(19)41-28)39-21-5-4-6-22(21)40-29(36)33-16-7-8-25(37-2)31-13-16/h7-14,21-22H,4-6H2,1-3H3,(H,33,36)/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate?
[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate has a molecular weight of 575.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(6-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 134182074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).