N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide

C22H19NO5S — CID 55372223

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H19NO5S/c1-23(12-14-2-4-17-18(10-14)28-13-27-17)22(24)21-7-6-20(29-21)15-3-5-16-19(11-15)26-9-8-25-16/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyHRZMVNXQWASFOP-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.19
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide (PubChem CID 55372223) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
PubChem CID55372223
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H19NO5S/c1-23(12-14-2-4-17-18(10-14)28-13-27-17)22(24)21-7-6-20(29-21)15-3-5-16-19(11-15)26-9-8-25-16/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyHRZMVNXQWASFOP-UHFFFAOYSA-N
XLogP4.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 34730083
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 46082863
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 39628059
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 50966435
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
N-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-carboxamide
CID 30496126
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-ethylthiophene-2-carboxamide
CID 46082734
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide (CID 55372223) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide?
The InChIKey is HRZMVNXQWASFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-23(12-14-2-4-17-18(10-14)28-13-27-17)22(24)21-7-6-20(29-21)15-3-5-16-19(11-15)26-9-8-25-16/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55372223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).