N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide

C23H25FN2O2S — CID 90736257

IUPACN-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC=CCCCCCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F
InChIInChI=1S/C23H25FN2O2S/c1-2-3-4-5-6-7-13-28-20-10-8-9-18(22(20)24)15-25-23(27)17-11-12-19-21(14-17)29-16-26-19/h2-3,8-12,14,16H,4-7,13,15H2,1H3,(H,25,27)
InChIKeyFZYRGNOGOJXDBH-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.88
Rot. Bonds10

About N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 90736257) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID90736257
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC NameN-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC=CCCCCCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F
InChIInChI=1S/C23H25FN2O2S/c1-2-3-4-5-6-7-13-28-20-10-8-9-18(22(20)24)15-25-23(27)17-11-12-19-21(14-17)29-16-26-19/h2-3,8-12,14,16H,4-7,13,15H2,1H3,(H,25,27)
InChIKeyFZYRGNOGOJXDBH-UHFFFAOYSA-N
XLogP5.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-3-oct-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91598374
N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 68985476
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
N-[[2-fluoro-3-(3-methylbut-2-enoxy)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 59192156
N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91046438
N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
CID 68562053
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618
2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66844010
N-[(2-fluoro-3-hept-2-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68733437
N-(1,3-benzothiazol-6-yl)-2-(2-fluoro-3-propoxyphenyl)acetamide
CID 68558882
2-amino-N-[(2-fluoro-3-hex-4-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843815
2-amino-N-[(2-fluoro-3-pent-3-enoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 66843780

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 90736257) is N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide is CC=CCCCCCOc1cccc(CNC(=O)c2ccc3ncsc3c2)c1F.
What is the InChIKey of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FZYRGNOGOJXDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-2-3-4-5-6-7-13-28-20-10-8-9-18(22(20)24)15-25-23(27)17-11-12-19-21(14-17)29-16-26-19/h2-3,8-12,14,16H,4-7,13,15H2,1H3,(H,25,27).
What are the key properties of N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90736257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).