2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide

C23H24N2O2S — CID 87646423

IUPAC2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESC#CCCCCCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C23H24N2O2S/c1-3-4-5-6-7-8-14-27-20-11-9-10-19(16-20)25-23(26)18-12-13-21-22(15-18)28-17(2)24-21/h1,9-13,15-16H,4-8,14H2,2H3,(H,25,26)
InChIKeyGPHCRUPSVJSWLI-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.82
Rot. Bonds9

About 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide

2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 87646423) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID87646423
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESC#CCCCCCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C23H24N2O2S/c1-3-4-5-6-7-8-14-27-20-11-9-10-19(16-20)25-23(26)18-12-13-21-22(15-18)28-17(2)24-21/h1,9-13,15-16H,4-8,14H2,2H3,(H,25,26)
InChIKeyGPHCRUPSVJSWLI-UHFFFAOYSA-N
XLogP5.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986039
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986624
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
N-[2-fluoro-3-(4-methoxybutoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68988013
N-(3-hept-4-ynoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68733424
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55878584
N-[2-fluoro-3-(3-methoxypropoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68987630
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide (CID 87646423) is 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide is C#CCCCCCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is GPHCRUPSVJSWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-3-4-5-6-7-8-14-27-20-11-9-10-19(16-20)25-23(26)18-12-13-21-22(15-18)28-17(2)24-21/h1,9-13,15-16H,4-8,14H2,2H3,(H,25,26).
What are the key properties of 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide?
2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 392.52 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 87646423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).