5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide

C19H19N5O2S — CID 46353997

IUPAC5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCN(C)c1ccc(CNC(=O)c2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N5O2S/c1-24(2)15-10-8-13(9-11-15)12-20-16(25)18-22-23-19(27-18)17(26)21-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyAQGMSESJKMCRJX-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.79
Rot. Bonds6

About 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide

5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353997) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353997
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCN(C)c1ccc(CNC(=O)c2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N5O2S/c1-24(2)15-10-8-13(9-11-15)12-20-16(25)18-22-23-19(27-18)17(26)21-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyAQGMSESJKMCRJX-UHFFFAOYSA-N
XLogP2.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
5-[(3R)-3-[[4-(dimethylamino)phenyl]methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890729
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
2-N-phenyl-5-N-(2-phenylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353949
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320065
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
5-[[benzyl(phenylcarbamoyl)amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide
CID 20963497
2-N-(4-fluorophenyl)-5-N-[(4-propan-2-yloxyphenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353780
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994
5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353697
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide
CID 20966082

Frequently Asked Questions

What is the IUPAC name of 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353997) is 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide is CN(C)c1ccc(CNC(=O)c2nnc(C(=O)Nc3ccccc3)s2)cc1.
What is the InChIKey of 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is AQGMSESJKMCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-24(2)15-10-8-13(9-11-15)12-20-16(25)18-22-23-19(27-18)17(26)21-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,25)(H,21,26).
What are the key properties of 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).