5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide

C21H27FN2O2S — CID 24625584

IUPAC5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NC(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H27FN2O2S/c1-12(2)17(14-7-9-15(22)10-8-14)24-19(25)18-13(3)11-16(27-18)23-20(26)21(4,5)6/h7-12,17H,1-6H3,(H,23,26)(H,24,25)
InChIKeyWCJRIJXYNZAZOS-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.31
Rot. Bonds5

About 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide (PubChem CID 24625584) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide
PubChem CID24625584
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)NC(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H27FN2O2S/c1-12(2)17(14-7-9-15(22)10-8-14)24-19(25)18-13(3)11-16(27-18)23-20(26)21(4,5)6/h7-12,17H,1-6H3,(H,23,26)(H,24,25)
InChIKeyWCJRIJXYNZAZOS-UHFFFAOYSA-N
XLogP5.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]amino]propanoate
CID 94477906
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 34741235
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 55476704
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbenzamide
CID 46828410
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 86896492
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 46678103
4-fluoro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670865
4-fluoro-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670868
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 86963350
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 51958932
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 34166719

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide (CID 24625584) is 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NC(c1ccc(F)cc1)C(C)C.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide?
The InChIKey is WCJRIJXYNZAZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-12(2)17(14-7-9-15(22)10-8-14)24-19(25)18-13(3)11-16(27-18)23-20(26)21(4,5)6/h7-12,17H,1-6H3,(H,23,26)(H,24,25).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide has a molecular weight of 390.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 24625584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).