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

C29H28FN5O6S — CID 155057736

IUPAC3-[[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
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC(C)C(C)N(C(=O)O)c5cncc(OCCO)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H28FN5O6S/c1-15-7-20(27-23(8-15)33-26(39-4)14-32-27)28-34-22-10-21(30)24(11-25(22)42-28)41-17(3)16(2)35(29(37)38)18-9-19(13-31-12-18)40-6-5-36/h7-14,16-17,36H,5-6H2,1-4H3,(H,37,38)
InChIKeyHDUKTFCSHASACP-UHFFFAOYSA-N
MW593.64 g/mol
LogP5.47
Rot. Bonds10

About 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

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 (PubChem CID 155057736) has the molecular formula C29H28FN5O6S and a molecular weight of 593.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID155057736
Molecular FormulaC29H28FN5O6S
Molecular Weight593.64 g/mol
Exact Mass593.17
IUPAC Name3-[[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
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC(C)C(C)N(C(=O)O)c5cncc(OCCO)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H28FN5O6S/c1-15-7-20(27-23(8-15)33-26(39-4)14-32-27)28-34-22-10-21(30)24(11-25(22)42-28)41-17(3)16(2)35(29(37)38)18-9-19(13-31-12-18)40-6-5-36/h7-14,16-17,36H,5-6H2,1-4H3,(H,37,38)
InChIKeyHDUKTFCSHASACP-UHFFFAOYSA-N
XLogP5.47
TPSA140.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc2c(-c3nc4cc(F)c(OC(C)C(C)N(C(=O)O)c5cncc(OCCO)c5)cc4s3)cc(C)cc2n1.
What is the InChIKey of 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?
The InChIKey is HDUKTFCSHASACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O6S/c1-15-7-20(27-23(8-15)33-26(39-4)14-32-27)28-34-22-10-21(30)24(11-25(22)42-28)41-17(3)16(2)35(29(37)38)18-9-19(13-31-12-18)40-6-5-36/h7-14,16-17,36H,5-6H2,1-4H3,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 593.64 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155057736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).