3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid

C27H23ClFN5O5S — CID 139508372

IUPAC3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid
SMILESCOc1ccc(N(C(=O)O)C(C)C(C)Oc2cc3sc(-c4cc(Cl)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C27H23ClFN5O5S/c1-13(34(27(35)36)16-5-6-23(37-3)30-11-16)14(2)39-21-10-22-19(9-18(21)29)33-26(40-22)17-7-15(28)8-20-25(17)31-12-24(32-20)38-4/h5-14H,1-4H3,(H,35,36)
InChIKeyAHBFQDKEHMRLEN-UHFFFAOYSA-N
MW584.03 g/mol
LogP6.45
Rot. Bonds8

About 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid

3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid (PubChem CID 139508372) has the molecular formula C27H23ClFN5O5S and a molecular weight of 584.03 g/mol. Its IUPAC name is 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid.

Molecular Properties

Compound Name3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid
PubChem CID139508372
Molecular FormulaC27H23ClFN5O5S
Molecular Weight584.03 g/mol
Exact Mass583.11
IUPAC Name3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid
SMILESCOc1ccc(N(C(=O)O)C(C)C(C)Oc2cc3sc(-c4cc(Cl)cc5nc(OC)cnc45)nc3cc2F)cn1
InChIInChI=1S/C27H23ClFN5O5S/c1-13(34(27(35)36)16-5-6-23(37-3)30-11-16)14(2)39-21-10-22-19(9-18(21)29)33-26(40-22)17-7-15(28)8-20-25(17)31-12-24(32-20)38-4/h5-14H,1-4H3,(H,35,36)
InChIKeyAHBFQDKEHMRLEN-UHFFFAOYSA-N
XLogP6.45
TPSA119.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid
CID 139508435
3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamic acid
CID 155057736
[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
CID 139522583
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid
CID 155057773
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]carbamic acid
CID 155057670
(2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 134180418
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid
CID 155057706
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid
CID 155057734
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]carbamic acid
CID 139508557
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid
CID 139508352
[(2R,3S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(3-chloro-4-fluorobenzoyl)amino]pyrimidin-5-yl]carbamate
CID 139522504
[(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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid?
The IUPAC name of 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid (CID 139508372) is 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid.
What is the SMILES notation for 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid?
The canonical SMILES for 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid is COc1ccc(N(C(=O)O)C(C)C(C)Oc2cc3sc(-c4cc(Cl)cc5nc(OC)cnc45)nc3cc2F)cn1.
What is the InChIKey of 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid?
The InChIKey is AHBFQDKEHMRLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O5S/c1-13(34(27(35)36)16-5-6-23(37-3)30-11-16)14(2)39-21-10-22-19(9-18(21)29)33-26(40-22)17-7-15(28)8-20-25(17)31-12-24(32-20)38-4/h5-14H,1-4H3,(H,35,36).
What are the key properties of 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid?
3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid has a molecular weight of 584.03 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl-(6-methoxy-3-pyridinyl)carbamic acid is sourced from PubChem (CID 139508372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).