2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide

C19H17ClN4O2S — CID 46353792

IUPAC2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESO=C(NCCCc1ccccc1)c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C19H17ClN4O2S/c20-14-9-4-10-15(12-14)22-17(26)19-24-23-18(27-19)16(25)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H,21,25)(H,22,26)
InChIKeyRZSDVOMUOGJSLK-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.81
Rot. Bonds7

About 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide

2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353792) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353792
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESO=C(NCCCc1ccccc1)c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C19H17ClN4O2S/c20-14-9-4-10-15(12-14)22-17(26)19-24-23-18(27-19)16(25)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H,21,25)(H,22,26)
InChIKeyRZSDVOMUOGJSLK-UHFFFAOYSA-N
XLogP3.81
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-[2-[benzyl(methyl)amino]ethyl]-2-N-(3-chlorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353826
2-N-phenyl-5-N-(2-phenylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353949
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
2-[(3-chlorophenyl)carbamoylamino]-N-(3-phenylpropyl)-1,3-thiazole-4-carboxamide
CID 16948802
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165
2-N-(3-chlorophenyl)-5-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353817
5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353979
5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319884
N-(3-chlorophenyl)-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160796
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353792) is 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide is O=C(NCCCc1ccccc1)c1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is RZSDVOMUOGJSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-14-9-4-10-15(12-14)22-17(26)19-24-23-18(27-19)16(25)21-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H,21,25)(H,22,26).
What are the key properties of 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 400.89 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).