5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide

C23H24N2O3S — CID 34730083

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H24N2O3S/c1-24(2)18-7-4-16(5-8-18)15-25(3)23(26)22-11-10-21(29-22)17-6-9-19-20(14-17)28-13-12-27-19/h4-11,14H,12-13,15H2,1-3H3
InChIKeyWVOWMWDRIXKSIV-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.52
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide (PubChem CID 34730083) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
PubChem CID34730083
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H24N2O3S/c1-24(2)18-7-4-16(5-8-18)15-25(3)23(26)22-11-10-21(29-22)17-6-9-19-20(14-17)28-13-12-27-19/h4-11,14H,12-13,15H2,1-3H3
InChIKeyWVOWMWDRIXKSIV-UHFFFAOYSA-N
XLogP4.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 78800736
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 46082863
N-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-carboxamide
CID 30496126
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid
CID 119191114
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]thiophene-2-carboxamide
CID 60520481
5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 39858601
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34865342
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide (CID 34730083) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is WVOWMWDRIXKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-24(2)18-7-4-16(5-8-18)15-25(3)23(26)22-11-10-21(29-22)17-6-9-19-20(14-17)28-13-12-27-19/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 34730083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).