N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

C22H21FN2O2S — CID 68986624

IUPACN-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCC#CCCCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1F
InChIInChI=1S/C22H21FN2O2S/c1-3-4-5-6-7-13-27-19-10-8-9-18(21(19)23)25-22(26)16-11-12-17-20(14-16)28-15(2)24-17/h8-12,14H,5-7,13H2,1-2H3,(H,25,26)
InChIKeySEQLHQKROMBHFA-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.57
Rot. Bonds7

About N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide

N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 68986624) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID68986624
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC NameN-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
SMILESCC#CCCCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1F
InChIInChI=1S/C22H21FN2O2S/c1-3-4-5-6-7-13-27-19-10-8-9-18(21(19)23)25-22(26)16-11-12-17-20(14-16)28-15(2)24-17/h8-12,14H,5-7,13H2,1-2H3,(H,25,26)
InChIKeySEQLHQKROMBHFA-UHFFFAOYSA-N
XLogP5.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.57
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-[2-fluoro-3-(4-methoxybutoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68988013
N-[2-fluoro-3-(3-methoxypropoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68987630
N-(2-fluoro-3-pent-3-ynoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68734401
N-(2-fluoro-3-hept-2-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986218
2-methyl-N-(3-oct-7-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 87646423
N-(2-fluoro-3-octoxyphenyl)quinoline-6-carboxamide
CID 143859417
N-(2-fluoro-3-hex-5-enoxyphenyl)-2-methylquinoline-6-carboxamide
CID 68732465
N-(3-fluoro-4-pyridinyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 57412037
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
N-(2-fluoro-3-oct-7-ynoxyphenyl)-3-methyl-1,5-naphthyridine-2-carboxamide
CID 151776276
2-amino-N-(3-but-2-ynoxy-2-fluorophenyl)-6-fluoro-5-methylpyridine-3-carboxamide
CID 150972391
N-(3-hex-3-enoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68986039

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide (CID 68986624) is N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is CC#CCCCCOc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1F.
What is the InChIKey of N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is SEQLHQKROMBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-3-4-5-6-7-13-27-19-10-8-9-18(21(19)23)25-22(26)16-11-12-17-20(14-16)28-15(2)24-17/h8-12,14H,5-7,13H2,1-2H3,(H,25,26).
What are the key properties of N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide?
N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-hept-5-ynoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 68986624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).