2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide

C12H9Cl2N5OS — CID 509422

IUPAC2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#CCCNc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C12H9Cl2N5OS/c13-7-3-1-4-8(14)9(7)10(20)17-12-19-18-11(21-12)16-6-2-5-15/h1,3-4H,2,6H2,(H,16,18)(H,17,19,20)
InChIKeyZOGVWLCUCKHGDH-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.42
Rot. Bonds5

About 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide

2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509422) has the molecular formula C12H9Cl2N5OS and a molecular weight of 342.21 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509422
Molecular FormulaC12H9Cl2N5OS
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC Name2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#CCCNc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1
InChIInChI=1S/C12H9Cl2N5OS/c13-7-3-1-4-8(14)9(7)10(20)17-12-19-18-11(21-12)16-6-2-5-15/h1,3-4H,2,6H2,(H,16,18)(H,17,19,20)
InChIKeyZOGVWLCUCKHGDH-UHFFFAOYSA-N
XLogP3.42
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl}benzamide
CID 2103737
2-chloro-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 893153
2,4-Dichloro-N-(2-propyl-2H-tetrazol-5-yl)-benzamide
CID 649694
2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 936202
2-Chloro-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017319
2-chloro-N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 4826972
2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 4826879
2-chloro-N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16017621
2-Chloro-N-(5-cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1462701
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
2,4-Dichloro-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]benzamide
CID 739903
2,6-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077816

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509422) is 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide is N#CCCNc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1.
What is the InChIKey of 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZOGVWLCUCKHGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5OS/c13-7-3-1-4-8(14)9(7)10(20)17-12-19-18-11(21-12)16-6-2-5-15/h1,3-4H,2,6H2,(H,16,18)(H,17,19,20).
What are the key properties of 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 342.21 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-(2-cyanoethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).