4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C20H15FN2O2S2 — CID 19493220

IUPAC4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc(COc4cccc(F)c4)cs3)sc2c1
InChIInChI=1S/C20H15FN2O2S2/c1-12-5-6-16-17(7-12)27-20(22-16)23-19(24)18-8-13(11-26-18)10-25-15-4-2-3-14(21)9-15/h2-9,11H,10H2,1H3,(H,22,23,24)
InChIKeyYYPLFXKCBQWJLU-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.64
Rot. Bonds5

About 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 19493220) has the molecular formula C20H15FN2O2S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID19493220
Molecular FormulaC20H15FN2O2S2
Molecular Weight398.48 g/mol
Exact Mass398.06
IUPAC Name4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cc(COc4cccc(F)c4)cs3)sc2c1
InChIInChI=1S/C20H15FN2O2S2/c1-12-5-6-16-17(7-12)27-20(22-16)23-19(24)18-8-13(11-26-18)10-25-15-4-2-3-14(21)9-15/h2-9,11H,10H2,1H3,(H,22,23,24)
InChIKeyYYPLFXKCBQWJLU-UHFFFAOYSA-N
XLogP5.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493313
4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19471645
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
4-[(3-fluorophenoxy)methyl]-N-pyridin-2-ylthiophene-2-carboxamide
CID 19493237
N-(4-acetylphenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493180
4-[(3-methylphenoxy)methyl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 19491150
N-(3,4-difluorophenyl)-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491098
N-(3-chlorophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493225
4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 19496930
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
N-(2,5-dimethylphenyl)-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469482
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19484376

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 19493220) is 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1ccc2nc(NC(=O)c3cc(COc4cccc(F)c4)cs3)sc2c1.
What is the InChIKey of 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is YYPLFXKCBQWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2S2/c1-12-5-6-16-17(7-12)27-20(22-16)23-19(24)18-8-13(11-26-18)10-25-15-4-2-3-14(21)9-15/h2-9,11H,10H2,1H3,(H,22,23,24).
What are the key properties of 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19493220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).