5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

C17H12ClFN4O2S — CID 46353704

IUPAC5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C17H12ClFN4O2S/c18-11-3-1-2-10(8-11)9-20-14(24)16-22-23-17(26-16)15(25)21-13-6-4-12(19)5-7-13/h1-8H,9H2,(H,20,24)(H,21,25)
InChIKeyQPJAGXJWFSTZCI-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.51
Rot. Bonds5

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

5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353704) has the molecular formula C17H12ClFN4O2S and a molecular weight of 390.83 g/mol. Its IUPAC name is 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353704
Molecular FormulaC17H12ClFN4O2S
Molecular Weight390.83 g/mol
Exact Mass390.04
IUPAC Name5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C17H12ClFN4O2S/c18-11-3-1-2-10(8-11)9-20-14(24)16-22-23-17(26-16)15(25)21-13-6-4-12(19)5-7-13/h1-8H,9H2,(H,20,24)(H,21,25)
InChIKeyQPJAGXJWFSTZCI-UHFFFAOYSA-N
XLogP3.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353704) is 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is O=C(NCc1cccc(Cl)c1)c1nnc(C(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is QPJAGXJWFSTZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2S/c18-11-3-1-2-10(8-11)9-20-14(24)16-22-23-17(26-16)15(25)21-13-6-4-12(19)5-7-13/h1-8H,9H2,(H,20,24)(H,21,25).
What are the key properties of 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 390.83 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chlorophenyl)methyl]-2-N-(4-fluorophenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).