5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

C19H16N4O5S — CID 46353635

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)NCc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H16N4O5S/c1-26-13-5-3-12(4-6-13)21-17(25)19-23-22-18(29-19)16(24)20-9-11-2-7-14-15(8-11)28-10-27-14/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyFLTNVSGGTABXFK-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.46
Rot. Bonds6

About 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353635) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353635
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)NCc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H16N4O5S/c1-26-13-5-3-12(4-6-13)21-17(25)19-23-22-18(29-19)16(24)20-9-11-2-7-14-15(8-11)28-10-27-14/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyFLTNVSGGTABXFK-UHFFFAOYSA-N
XLogP2.46
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
5-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320154
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11711566
5-N-[(2-chlorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353628
N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 56763926
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-(1,3-benzodioxol-5-yl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072318
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128352

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353635) is 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is COc1ccc(NC(=O)c2nnc(C(=O)NCc3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is FLTNVSGGTABXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-26-13-5-3-12(4-6-13)21-17(25)19-23-22-18(29-19)16(24)20-9-11-2-7-14-15(8-11)28-10-27-14/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 412.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).