N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide

C26H24FN5O3S2 — CID 134181278

IUPACN-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide
SMILESCOc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)c5ccc(F)cc5)cc4s3)cc(CN)cc2n1
InChIInChI=1S/C26H24FN5O3S2/c1-15-9-18(35-8-7-30-37(33)19-5-3-17(27)4-6-19)12-22-24(15)32-26(36-22)20-10-16(13-28)11-21-25(20)29-14-23(31-21)34-2/h3-6,9-12,14,30H,7-8,13,28H2,1-2H3
InChIKeyVDHVBHBFYOGZHN-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.51
Rot. Bonds9

About N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide

N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide (PubChem CID 134181278) has the molecular formula C26H24FN5O3S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide
PubChem CID134181278
Molecular FormulaC26H24FN5O3S2
Molecular Weight537.64 g/mol
Exact Mass537.13
IUPAC NameN-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide
SMILESCOc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)c5ccc(F)cc5)cc4s3)cc(CN)cc2n1
InChIInChI=1S/C26H24FN5O3S2/c1-15-9-18(35-8-7-30-37(33)19-5-3-17(27)4-6-19)12-22-24(15)32-26(36-22)20-10-16(13-28)11-21-25(20)29-14-23(31-21)34-2/h3-6,9-12,14,30H,7-8,13,28H2,1-2H3
InChIKeyVDHVBHBFYOGZHN-UHFFFAOYSA-N
XLogP4.51
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide?
The IUPAC name of N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide (CID 134181278) is N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide.
What is the SMILES notation for N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide?
The canonical SMILES for N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide is COc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)c5ccc(F)cc5)cc4s3)cc(CN)cc2n1.
What is the InChIKey of N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide?
The InChIKey is VDHVBHBFYOGZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S2/c1-15-9-18(35-8-7-30-37(33)19-5-3-17(27)4-6-19)12-22-24(15)32-26(36-22)20-10-16(13-28)11-21-25(20)29-14-23(31-21)34-2/h3-6,9-12,14,30H,7-8,13,28H2,1-2H3.
What are the key properties of N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide?
N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide has a molecular weight of 537.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[7-(aminomethyl)-2-methoxyquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl]-4-fluorobenzenesulfinamide is sourced from PubChem (CID 134181278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).