5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide

C19H21NO4S — CID 16677420

IUPAC5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide
SMILESCCCC(NC(=O)c1csc(C(C)=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO4S/c1-3-4-15(13-5-6-16-17(9-13)24-8-7-23-16)20-19(22)14-10-18(12(2)21)25-11-14/h5-6,9-11,15H,3-4,7-8H2,1-2H3,(H,20,22)
InChIKeyZTNWVOIZNWTDNG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.99
Rot. Bonds6

About 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide

5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide (PubChem CID 16677420) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide
PubChem CID16677420
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide
SMILESCCCC(NC(=O)c1csc(C(C)=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO4S/c1-3-4-15(13-5-6-16-17(9-13)24-8-7-23-16)20-19(22)14-10-18(12(2)21)25-11-14/h5-6,9-11,15H,3-4,7-8H2,1-2H3,(H,20,22)
InChIKeyZTNWVOIZNWTDNG-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
5-acetyl-N-[(1R)-1-(4-fluorophenyl)propyl]thiophene-3-carboxamide
CID 51498385
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 129467448
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119182132
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 46954627
6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728788
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51499107
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 3662450
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55907467

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide?
The IUPAC name of 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide (CID 16677420) is 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide is CCCC(NC(=O)c1csc(C(C)=O)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide?
The InChIKey is ZTNWVOIZNWTDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-4-15(13-5-6-16-17(9-13)24-8-7-23-16)20-19(22)14-10-18(12(2)21)25-11-14/h5-6,9-11,15H,3-4,7-8H2,1-2H3,(H,20,22).
What are the key properties of 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide?
5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide is sourced from PubChem (CID 16677420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).